AI in Drug Discovery Market by Process (Target, Lead), Use Case (Repurposing, DE Novo Drug Design [Vaccine] Optimization, Disease Understanding, PK/PD), Therapy (Cancer, CNS), Tool (DL [CNN, GAN]), End User - Global Forecast to 2031

Market Size
$5.09B
MARKET SIZE, 2026
Projected Market Size
$17.56B
MARKET SIZE, 2031
CAGR
28.1%
CAGR (2026-2031)
Forecast Period
2026-2031
FORECAST PERIOD

AI IN DRUG DISCOVERY MARKET SIZE, SHARE & GROWTH SNAPSHOT

ai-in-drug-discovery-market Overview

Source: Secondary Research, Interviews with Experts, MarketsandMarkets Analysis

The global AI in drug discovery market is projected to grow from USD 5.09 billion in 2026 to USD 17.56 billion by 2031, at a CAGR of 28.1% during the forecast period. The market was valued at USD 3.92 billion in 2025. The market is driven by growing pharmaceutical demand to reduce drug discovery timelines and R&D costs, increasing adoption of generative AI and foundation models, expanding availability of multi-omics datasets, and investments in AI-enabled drug discovery platforms. Increasing strategic collaborations between pharmaceutical companies and AI technology providers, coupled with advances in cloud computing, high-performance computing, and computational biology, are further boosting the adoption of AI across early-stage drug discovery.

KEY TAKEAWAYS

  • MARKET SNAPSHOT:
    Base Year Market Size (2025): USD 3.92 Billion
    Current Market Size (2026): USD 5.09 Billion
    Forecast Market Size (2031): USD 17.56 Billion
    CAGR (2026–2031): 28.1%
  • SEGMENT LEADERSHIP:
    Regional Leader: North America accounted for a 44.9% share of the AI in drug discovery market in 2025.
    Process Leader: Hit-to-lead identification/lead generation segment is expected to register the highest CAGR between 2026 and 2031.
    Use Case Leader: De novo drug design segment is projected to grow at the fastest rate from 2026 to 2031.
    Therapeutic Area Leader: Oncology segment held the largest share of 38.6% in 2025.
    Player Type Leader: AI technology providers segment is projected to grow at the fastest rate from 2026 to 2031.
    AI Tool Leader: Machine learning segment is expected to dominate the market during the forecast period.
    Deployment Model Leader: Cloud-based model is projected to exhibit a CAGR of 28.7% during the forecast period.
    End User Leader: Pharmaceutical & biotechnology companies segment accounted for the largest share in the AI in drug discovery market in 2025.
  • MARKET OUTLOOK & COMPETITIVE LANDSCAPE:
    NVIDIA Corporation, Schrodinger, Inc., and Recursion were identified as some of the star players in the AI in drug discovery market, given their strong market share and product footprint.
    Xaira Therapeutics, Inc., Converge Bio, and CellType Inc., among others, have distinguished themselves among startups and SMEs by securing strong footholds in specialized niche areas, underscoring their potential as emerging market leaders.

The AI in drug discovery market is undergoing a fundamental shift from hypothesis-driven research to data-driven drug discovery, enabling researchers to identify novel biological targets, predict molecular interactions, and prioritize high-potential drug candidates with greater confidence. AI is enabling pharmaceutical companies to integrate diverse datasets spanning genomics, proteomics, transcriptomics, scientific literature, and real-world evidence, improving decision-making throughout the discovery pipeline. As AI models become increasingly predictive and scalable, organizations are adopting AI as a core component of early-stage drug discovery to enhance portfolio quality, increase research productivity, and improve the probability of successful therapeutic development.

TRENDS & DISRUPTIONS IMPACTING CUSTOMERS' CUSTOMERS

The AI in drug discovery market is evolving from fragmented, stage-specific applications toward integrated discovery ecosystems that connect biological data, computational chemistry, and experimental validation within a unified workflow. Pharmaceutical companies are increasingly adopting AI platforms to improve decision-making across the discovery pipeline, enabling faster prioritization of drug candidates and more informed portfolio management. This transition from isolated AI tools to enterprise-scale discovery platforms is reshaping technology investments and positioning AI as a strategic capability for next-generation pharmaceutical innovation.

ai-in-drug-discovery-market Disruptions

Source: Secondary Research, Interviews with Experts, MarketsandMarkets Analysis

MARKET DYNAMICS

Drivers
Impact
Level
  • Rising need to reduce time and cost of drug discovery and development
  • Growing utilization of AI to predict drug-target interactions for cancer therapy
RESTRAINTS
Impact
Level
  • Shortage of AI workforce and regulatory frameworks for AI-enabled drug discovery
  • Increasing AI compute infrastructure costs amid global HBM/DRAM/NAND shortage
OPPORTUNITIES
Impact
Level
  • Accelerating biotech drug discovery
  • AI-driven single-cell analysis for biomarker and disease-subtype identification
CHALLENGES
Impact
Level
  • Limited availability of high-quality training datasets
  • Limited real-world clinical validation of AI-derived drug candidates

Source: Secondary Research, Interviews with Experts, MarketsandMarkets Analysis

Driver: Rising need to reduce time and cost of drug discovery and development

The rising need to reduce the time and cost associated with drug discovery and development is a major factor driving the adoption of AI in drug discovery. Developing a new medicine remains a lengthy, resource-intensive process, with high attrition rates across the development pipeline. According to PhRMA, bringing a new medicine to market takes an average of 10–15 years and costs approximately USD 2.6 billion, including the cost of failed drug candidates, while only 12% of new molecular entities entering clinical trials ultimately receive FDA approval. These challenges have accelerated the adoption of AI to improve target identification, optimize lead compounds, and prioritize promising drug candidates with greater speed and accuracy. By reducing reliance on iterative laboratory experimentation and improving decision-making during early-stage research, AI enables pharmaceutical companies to enhance R&D productivity, shorten discovery timelines, and improve the probability of successful drug development.

Restraint: Shortage of AI workforce and regulatory frameworks for AI-enabled drug discovery

The shortage of professionals with expertise spanning artificial intelligence, computational biology, medicinal chemistry, and drug discovery remains a significant challenge for the widespread adoption of AI in pharmaceutical R&D. Successful implementation of AI platforms requires multidisciplinary teams capable of developing, validating, and interpreting complex AI models while integrating them into existing drug discovery workflows. At the same time, regulatory frameworks governing the use of AI-generated evidence in drug discovery continue to evolve, creating uncertainty around model validation, transparency, reproducibility, and regulatory acceptance. According to the World Economic Forum's Future of Jobs Report 2025, the demand for AI and big data specialists is expected to grow by over 80% by 2030, making them among the fastest-growing job categories globally. However, the limited availability of professionals with combined expertise in AI and life sciences, coupled with evolving regulatory expectations from agencies such as the US FDA and EMA regarding AI-enabled drug development, may slow technology adoption and increase implementation complexity for pharmaceutical companies.

Opportunity: Accelerating biotech drug discovery

The expanding adoption of AI across biotechnology companies presents a significant growth opportunity for the AI in drug discovery market. Unlike large pharmaceutical companies, many biotechnology firms are AI-native or are rapidly integrating AI to accelerate target identification, de novo drug design, biomarker discovery, and lead optimization while operating with leaner R&D budgets. According to the Biotechnology Innovation Organization (BIO), emerging biotechnology companies account for approximately 70% of the global drug development pipeline, highlighting their growing role in pharmaceutical innovation. AI enables these companies to rapidly validate biological hypotheses, prioritize high-value drug candidates, and advance promising assets into preclinical development with greater efficiency. Increasing investments in AI-native biotechnology startups, expanding collaborations with pharmaceutical companies, and growing availability of cloud-based AI platforms are expected to further accelerate AI adoption across the biotechnology sector, creating substantial growth opportunities for AI technology providers during the forecast period.

Challenge: Limited availability of high-quality training datasets

The limited availability of high-quality, diverse, and well-annotated biological datasets remains a significant challenge for AI in drug discovery market. AI models require access to large volumes of validated genomic, proteomic, chemical, clinical, and real-world data to generate reliable predictions across target identification, molecular design, and lead optimization. However, much of this data remains fragmented across pharmaceutical companies, academic institutions, and public repositories, with varying formats, quality standards, and accessibility. Proprietary data ownership, privacy concerns, and intellectual property restrictions further limit data sharing and model development. According to the OECD's 2024 report, limited access to high-quality, interoperable scientific datasets is one of the primary barriers to developing robust AI models across scientific disciplines, including biomedical research. Addressing these data quality and interoperability challenges will be essential to improving the accuracy, reproducibility, and scalability of AI-enabled drug discovery solutions.

AI IN DRUG DISCOVERY MARKET: COMMERCIAL USE CASES ACROSS INDUSTRIES

COMPANY USE CASE DESCRIPTION BENEFITS
GPU-accelerated computing, BioNeMo foundation models, generative AI, molecular simulation, and high-performance computing platforms supporting target discovery, protein engineering, molecular design, and virtual screening Faster AI model training | Accelerated molecular discovery | Reduced computational time | Scalable drug discovery workflows | Improved research productivity
Physics-based molecular modeling, computational chemistry, AI-assisted drug design, virtual screening, and lead optimization through an integrated computational drug discovery platform Higher prediction accuracy | Improved lead optimization | Lower experimental costs | Accelerated candidate selection | Increased probability of clinical success
Generative AI-powered target identification, de novo molecule generation, biomarker discovery, and end-to-end drug discovery through the Pharma.AI platform integrating biology, chemistry, and clinical data Shortened discovery timelines | Rapid identification of novel drug candidates | Improved target validation | Enhanced R&D efficiency | Reduced drug development costs
AI-driven phenomics platform combining high-content cellular imaging, machine learning, automated experimentation, and large-scale biological datasets for target discovery and therapeutic development Faster target identification | Improved biological insights | Higher-quality candidate selection | Increased experimental throughput | Enhanced translational research efficiency
AI foundation models, protein structure prediction, cloud-based AI infrastructure, and multimodal data analytics supporting drug target discovery, molecular modeling, and biomedical research Improved biological understanding | Accelerated target discovery | Scalable AI infrastructure | Enhanced predictive modelling | Faster scientific innovation

Logos and trademarks shown above are the property of their respective owners. Their use here is for informational and illustrative purposes only.

MARKET ECOSYSTEM

The AI in Drug Discovery market operates within a collaborative ecosystem comprising pharmaceutical companies, biotechnology firms, AI technology providers, contract research organizations (CROs), academic and research institutions, cloud service providers, and regulatory agencies. Increasing convergence of artificial intelligence, computational biology, high-performance computing, and multi-omics research is accelerating innovation across the drug discovery value chain. Strategic collaborations between AI platform developers and pharmaceutical companies are enabling the development of scalable, data-driven discovery platforms, while advances in cloud computing and laboratory automation are supporting the transition toward integrated and AI-native drug discovery workflows.

ai-in-drug-discovery-market Ecosystem

Logos and trademarks shown above are the property of their respective owners. Their use here is for informational and illustrative purposes only.

MARKET SEGMENTS

ai-in-drug-discovery-market Segments

Source: Secondary Research, Interviews with Experts, MarketsandMarkets Analysis

AI in Drug Discovery Market, By Process

Based on process, the hit-to-lead identification/lead generation segment accounted for the largest share of the AI in drug discovery market in 2025. The segment's dominance is driven by the increasing adoption of AI-powered virtual screening, molecular property prediction, and generative chemistry tools that enable rapid identification and optimization of promising lead compounds. By analyzing vast chemical libraries and integrating biological, structural, and pharmacological data, AI significantly improves the quality of lead candidates while reducing the need for resource-intensive laboratory screening. Recent advancements in machine learning and generative AI have further enhanced the efficiency of hit-to-lead workflows, enabling pharmaceutical and biotechnology companies to accelerate early-stage drug discovery, improve candidate success rates, and optimize R&D productivity.

AI in Drug Discovery Market, By Use Case

In 2025, the de novo drug design segment accounted for the largest share of the AI in drug discovery market. This dominance is driven by the increasing adoption of generative AI, deep learning, and computational chemistry platforms that enable the design of novel molecules with desired biological and physicochemical properties. AI-powered de novo drug design significantly accelerates the identification and optimization of potential drug candidates by exploring vast chemical spaces beyond conventional compound libraries. The growing integration of generative models with molecular simulation, structure-based drug design, and predictive analytics has further enhanced the efficiency and success of early-stage drug discovery. As pharmaceutical and biotechnology companies increasingly invest in AI-native drug discovery platforms, de novo drug design continues to play a pivotal role in accelerating innovation and improving R&D productivity.

AI in Drug Discovery Market, By Therapeutic Area

In 2025, the oncology segment accounted for the largest share of the AI in drug discovery market. This dominance is driven by the increasing global cancer burden, extensive oncology drug development pipelines, and the growing adoption of AI to accelerate the discovery of targeted therapies and immuno-oncology drugs. AI enables researchers to analyze complex genomic, transcriptomic, proteomic, and clinical datasets for biomarker identification, target discovery, patient stratification, and lead optimization. The availability of large-scale oncology datasets, coupled with substantial pharmaceutical investments in precision oncology, has further accelerated AI adoption across cancer research. As the demand for personalized cancer therapies continues to grow, oncology is expected to remain the leading therapeutic area in the AI in drug discovery market.

AI in Drug Discovery Market, By Player Type

By player type, the end-to-end solution providers segment accounted for the largest share of the AI in drug discovery market in 2025. The segment's leadership is driven by the growing demand for integrated AI platforms that support the entire drug discovery workflow, from target identification and hit discovery to lead optimization and candidate selection. Pharmaceutical and biotechnology companies increasingly prefer comprehensive solutions that combine artificial intelligence, computational chemistry, multi-omics data integration, molecular modeling, and predictive analytics within a unified platform. These end-to-end platforms improve workflow efficiency, reduce integration complexity, and enable seamless data exchange across discovery stages. As organizations continue to consolidate technology vendors and adopt enterprise-wide AI strategies, end-to-end solution providers are expected to maintain their leading position in the AI in drug discovery market.

AI in Drug Discovery Market, By AI Tool

By AI tool, the machine learning segment is expected to dominate the AI in drug discovery market, registering the highest CAGR during the forecast period. The segment is driven by the widespread application of machine learning algorithms across target identification, virtual screening, molecular property prediction, hit prioritization, and lead optimization. Machine learning enables rapid analysis of large-scale biological, chemical, and multi-omics datasets, improving the accuracy of predictive models while reducing reliance on time-intensive experimental approaches. Continuous advancements in deep learning, graph neural networks, and generative AI are further expanding the capabilities of machine learning in molecular design and drug candidate optimization. As pharmaceutical and biotechnology companies increasingly integrate AI into their discovery workflows, machine learning is expected to remain the fastest-growing AI tool in the AI in drug discovery market.

AI in Drug Discovery Market, By Deployment Model

By deployment model, the cloud-based deployment segment accounted for the largest share of the AI in drug discovery market in 2025. The segment's dominance is driven by the increasing demand for scalable computing infrastructure capable of supporting AI model training, molecular simulations, and the analysis of large-scale biological and chemical datasets. Cloud-based platforms enable pharmaceutical and biotechnology companies to securely store, process, and share research data while facilitating collaboration across geographically distributed R&D teams. In addition, cloud deployment provides flexible access to high-performance computing resources, reducing infrastructure costs and accelerating AI-driven drug discovery workflows. As organizations continue to adopt cloud-native research environments and integrate AI across the drug discovery pipeline, cloud-based deployment is expected to maintain its leading position in the market.

AI in Drug Discovery Market, By End User

By end user, the pharmaceutical & biotechnology companies segment accounted for the largest share of the AI in drug discovery market in 2025. The segment's dominance is driven by increasing investments in AI-enabled drug discovery platforms to accelerate target identification, lead optimization, and candidate selection while improving R&D productivity. Pharmaceutical and biotechnology companies are leveraging AI to analyze complex biological and chemical datasets, enhance predictive modeling, and reduce dependence on conventional trial-and-error approaches in early-stage drug discovery. The growing need to improve pipeline productivity, address rising R&D costs, and accelerate the development of novel therapeutics has further increased the adoption of AI across pharmaceutical research. As AI becomes an integral component of modern drug discovery strategies, pharmaceutical and biotechnology companies are expected to remain the largest end users of AI-driven drug discovery solutions.

REGION

Asia Pacific to be fastest-growing region in AI in drug discovery market

Asia Pacific is the fastest-growing AI in drug discovery market, supported by the rapid expansion of pharmaceutical and biotechnology research, increasing availability of genomic and clinical datasets, and growing investments in AI-native drug discovery companies. The region is emerging as a global hub for computational drug discovery, driven by expanding cloud infrastructure, high-performance computing capabilities, and a strong pipeline of AI-enabled biotechnology startups. China, Japan, South Korea, Singapore, and India are witnessing increasing adoption of AI across target identification, molecular design, and lead optimization, while collaborations between regional biotechnology companies and global pharmaceutical manufacturers continue to accelerate technology commercialization. These factors are positioning the region as a key growth engine for AI-enabled drug discovery during the forecast period.

ai-in-drug-discovery-market Region

AI IN DRUG DISCOVERY MARKET: COMPANY EVALUATION MATRIX

NVIDIA Corporation (Star) holds a leading position in the AI in drug discovery market through its accelerated computing platforms, BioNeMo foundation models, and GPU-optimized AI ecosystem that power molecular simulation, predictive modeling, virtual screening, and generative drug design. Its strong collaborations with pharmaceutical companies, biotechnology firms, and research institutions, coupled with continued investments in high-performance computing and agentic AI, reinforce its leadership in enabling scalable AI-driven drug discovery. Microsoft Corporation (Emerging Leader) is rapidly strengthening its market presence through Azure AI, cloud-native infrastructure, and advanced AI development services that support large-scale biological data integration, AI model training, target identification, and collaborative drug discovery. The company's expanding partnerships across the pharmaceutical and life sciences ecosystem position it as a key enabler of next-generation AI-powered therapeutics and digital R&D transformation.

ai-in-drug-discovery-market Evaluation Metrics

Source: Secondary Research, Interviews with Experts, MarketsandMarkets Analysis

KEY MARKET PLAYERS

MARKET SCOPE

REPORT METRIC DETAILS
Market Size in 2025 (Value) USD 3.92 Billion
Market Size in 2026 (Value) USD 5.09 Billion
Market Forecast in 2031 (Value) USD 17.56 Billion
CAGR 28.1%
Years Considered 2024–2031
Base Year 2025
Forecast Period 2026–2031
Units Considered Value (USD Billion)
Report Coverage Revenue forecast, company ranking, competitive landscape, growth factors, and trends
Segments Covered
  • By Process:
    • Target Identification & Selection
    • Target Validation
    • HIT Identification & Prioritisation
    • HIT-TO-LEAD Identification/Lead Generation
    • Lead Optimisation
    • and Candidate Selection & Validation
  • By Use Case:
    • Understanding Diseases
    • Drug Repurposing
    • De Novo Drug Design
    • Drug Optimisation
    • and Safety & Toxicity
  • By Therapeutic Area:
    • Oncology
    • Infectious Diseases
    • Neurology
    • Metabolic Diseases
    • Cardiovascular Diseases
    • Immunology
    • Mental Health Disorders
    • and Other Therapeutic Areas
  • By Player Type:
    • End-to-End Solution Providers
    • Niche/Point Solution Providers
    • Technology Providers
    • and Business Process Service Providers
  • By AI Tool:
    • Machine Learning
    • Natural Language Processing
    • Context-Aware Processing & Computing
    • and Computer Vision
    • Image Analysis
  • By Deployment Model:
    • On-premises
    • Cloud-based
    • Hybrid
  • By End User:
    • Pharmaceutical & Biotechnology Companies
    • Contract Research Organizations
    • Research Centers
    • Academic & Government Institutes
Regions Covered North America, Asia Pacific, Europe, Latin America, and the Middle East & Africa

WHAT IS IN IT FOR YOU: AI IN DRUG DISCOVERY MARKET REPORT CONTENT GUIDE

ai-in-drug-discovery-market Content Guide

DELIVERED CUSTOMIZATIONS

We have successfully delivered the following deep-dive customizations:

CLIENT REQUEST CUSTOMIZATION DELIVERED VALUE ADDS
Map the AI in drug discovery ecosystem Comprehensive ecosystem mapping across pharmaceutical companies, biotechnology firms, AI technology providers, CROs, academic & research institutes, cloud providers, regulators, and data providers Provides clear visibility into the market ecosystem and value chain, enabling strategic partnership, investment, and ecosystem expansion decisions
Understand AI integration across the drug discovery value chain In-depth analysis of AI adoption across target identification, hit discovery, lead optimization, candidate selection, data integration, cloud deployment models, and computational biology platforms Reduces technology adoption risk and supports AI roadmap development aligned with pharmaceutical R&D priorities
Identify high-growth AI use cases across drug discovery Prioritized assessment of AI applications across disease understanding, drug repurposing, de novo drug design, drug optimization, and preclinical testing Enables focused product development, technology investments, and commercialization strategies in high-growth applications
Benchmark competitors in the AI in drug discovery landscape Competitive benchmarking of leading AI drug discovery companies Strengthens competitive positioning, identifies technology gaps, and uncovers whitespace opportunities for differentiation
Assess regulatory, data governance, and commercialization trends Analysis of evolving AI governance frameworks, data privacy requirements, intellectual property considerations, AI validation practices, and pharmaceutical regulatory trends influencing AI adoption Supports regulatory readiness, risk mitigation, and commercialization strategies while improving long-term market competitiveness

RECENT DEVELOPMENTS

  • July 2026 : Insilico Medicine and Takeda Pharmaceutical entered a strategic AI-driven drug discovery collaboration valued at up to USD 600 million to discover and develop novel therapeutics across multiple disease areas using Insilico's Pharma.AI platform.
  • June 2026 : Insilico Medicine and SK Biopharmaceuticals announced a strategic collaboration worth up to USD 2.5 billion to leverage AI for the discovery of novel therapies targeting neuroimmune disorders, combining Insilico's AI platform with SK Biopharmaceuticals' neuroscience expertise.
  • March 2026 : NVIDIA Corporation introduced next-generation BioNeMo foundation models and agentic AI capabilities at GTC 2026, enabling pharmaceutical and biotechnology companies to accelerate molecular design, protein engineering, target discovery, and AI-driven drug development workflows.

 

Table of Contents

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TITLE
PAGE NO
1
INTRODUCTION
 
 
 
15
2
EXECUTIVE SUMMARY
 
 
 
 
3
PREMIUM INSIGHTS
 
 
 
 
4
MARKET OVERVIEW
Outlines emerging trends, technology impact, and regulatory signals affecting growth trajectory and stakeholder decisions.
 
 
 
 
 
4.1
INTRODUCTION
 
 
 
 
4.2
MARKET DYNAMICS
 
 
 
 
 
4.2.1
DRIVERS
 
 
 
 
4.2.2
RESTRAINTS
 
 
 
 
4.2.3
OPPORTUNITIES
 
 
 
 
4.2.4
CHALLENGES
 
 
 
4.3
UNMET NEEDS AND WHITE SPACES
 
 
 
 
4.4
INTERCONNECTED MARKETS AND CROSS-SECTOR OPPORTUNITIES
 
 
 
 
4.5
STRATEGIC MOVES BY TIER-1/2/3 PLAYERS
 
 
 
5
INDUSTRY TRENDS
Summarizes the competitive environment, macro signals, and segment-level movements driving market outcomes.
 
 
 
 
 
5.1
PORTER’S FIVE FORCES ANALYSIS
 
 
 
 
5.2
MACROECONOMIC OUTLOOK
 
 
 
 
 
5.2.1
INTRODUCTION
 
 
 
 
5.2.2
GDP TRENDS AND FORECAST
 
 
 
 
5.2.3
TRENDS IN GLOBAL HEALTHCARE IT INDUSTRY
 
 
 
5.3
SUPPLY CHAIN ANALYSIS
 
 
 
 
 
5.4
ECOSYSTEM ANALYSIS
 
 
 
 
 
5.5
PRICING ANALYSIS
 
 
 
 
 
 
5.5.1
INDICATIVE PRICING OF AI IN DRUG DISCOVERY PRODUCTS, BY KEY PLAYER,
 
 
 
 
5.5.2
INDICATIVE PRICING OF AI IN DRUG DISCOVERY DEVICES, BY REGION,
 
 
 
5.6
KEY CONFERENCES AND EVENTS, 2026–2027
 
 
 
 
5.7
TRENDS/DISRUPTIONS IMPACTING CUSTOMER BUSINESS
 
 
 
 
5.8
INVESTMENT AND FUNDING SCENARIO
 
 
 
 
5.9
CASE STUDY ANALYSIS
 
 
 
 
5.10
IMPACT OF US TARIFFS – AI IN DRUG DISCOVERY MARKET
 
 
 
 
 
 
5.10.1
INTRODUCTION
 
 
 
 
5.10.2
KEY TARIFF RATES
 
 
 
 
5.10.3
PRICE IMPACT ANALYSIS
 
 
 
 
5.10.4
IMPACT ON COUNTRIES/REGIONS
 
 
 
 
 
5.10.4.1
US
 
 
 
 
5.10.4.2
EUROPE
 
 
 
 
5.10.4.3
ASIA PACIFIC
 
 
 
5.10.5
IMPACT ON END USERS
 
 
6
TECHNOLOGICAL ADVANCEMENTS, AI-DRIVEN IMPACT, PATENTS, INNOVATIONS, AND FUTURE APPLICATIONS
 
 
 
 
 
6.1
KEY EMERGING TECHNOLOGIES
 
 
 
 
6.2
COMPLEMENTARY TECHNOLOGIES
 
 
 
 
6.3
ADJACENT TECHNOLOGIES
 
 
 
 
6.4
TECHNOLOGY/PRODUCT ROADMAP
 
 
 
 
6.5
PATENT ANALYSIS
 
 
 
 
 
6.6
FUTURE APPLICATIONS
 
 
 
7
REGULATORY LANDSCAPE
 
 
 
 
 
7.1
REGIONAL REGULATIONS AND COMPLIANCE
 
 
 
 
 
7.1.1
REGULATORY BODIES, GOVERNMENT AGENCIES, AND OTHER ORGANIZATIONS
 
 
 
 
7.1.2
INDUSTRY STANDARDS
 
 
8
CUSTOMER LANDSCAPE AND BUYER BEHAVIOR
 
 
 
 
 
8.1
DECISION-MAKING PROCESS
 
 
 
 
8.2
KEY STAKEHOLDERS INVOLVED IN BUYING PROCESS AND THEIR BUYING EVALUATION
 
 
 
 
8.3
ADOPTION BARRIERS AND INTERNAL CHALLENGES
 
 
 
 
8.4
UNMET NEEDS OF VARIOUS END USERS
 
 
 
9
AI IN DRUG DISCOVERY MARKET, BY PROCESS (MARKET SIZE & FORECAST TO 2031)
Market Size, Volume & Forecast – USD Million
 
 
 
 
 
9.1
INTRODUCTION
 
 
 
 
9.2
TARGET IDENTIFICATION & SELECTION
 
 
 
 
9.3
TARGET VALIDATION
 
 
 
 
9.4
HIT IDENTIFICATION & PRIORITIZATION
 
 
 
 
9.5
HIT-TO-LEAD IDENTIFICATION/LEAD GENERATION
 
 
 
 
9.6
LEAD OPTIMIZATION
 
 
 
 
9.7
CANDIDATE SELECTION & VALIDATION
 
 
 
10
AI IN DRUG DISCOVERY MARKET, BY USE CASE (MARKET SIZE & FORECAST TO 2031)
Market Size, Volume & Forecast – USD Million
 
 
 
 
 
10.1
INTRODUCTION
 
 
 
 
10.2
UNDERSTANDING DISEASE
 
 
 
 
10.3
DRUG REPURPOSING (INCLUDING DRUG PRIORITIZATION)
 
 
 
 
10.4
DE NOVO DRUG DESIGN
 
 
 
 
 
10.4.1
SMALL MOLECULE DESIGN
 
 
 
 
10.4.2
VACCINE DESIGN
 
 
 
 
10.4.3
ANTIBODY & OTHER BIOLOGICS DESIGN
 
 
 
10.5
DRUG OPTIMIZATION
 
 
 
 
 
10.5.1
SMALL MOLECULE OPTIMIZATION
 
 
 
 
10.5.2
VACCINES OPTIMIZATION
 
 
 
 
10.5.3
ANTIBODY & OTHER BIOLOGICS OPTIMIZATION
 
 
 
10.6
SAFETY AND TOXICITY
 
 
 
11
AI IN DRUG DISCOVERY MARKET, BY THERAPEUTIC AREA (MARKET SIZE & FORECAST TO 2031)
Market Size, Volume & Forecast – USD Million
 
 
 
 
 
11.1
INTRODUCTION
 
 
 
 
11.2
ONCOLOGY
 
 
 
 
11.3
INFECTIOUS DISEASES
 
 
 
 
11.4
NEUROLOGY
 
 
 
 
11.5
METABOLIC DISEASES
 
 
 
 
11.6
CARDIOVASCULAR DISEASES
 
 
 
 
11.7
IMMUNOLOGY
 
 
 
 
11.8
MENTAL HEALTH
 
 
 
 
11.9
OTHER THERAPEUTIC AREAS (RESPIRATORY, NEPHROLOGY, DERMATOLOGY, GENETIC DISORDERS, GASTROINTESTINAL, AND RARE DISEASES)
 
 
 
12
AI IN DRUG DISCOVERY MARKET, BY PLAYER TYPE (MARKET SIZE & FORECAST TO 2031)
Market Size, Volume & Forecast – USD Million
 
 
 
 
 
12.1
INTRODUCTION
 
 
 
 
12.2
END-TO-END SOLUTION PROVIDERS (INCLUDING PLATFORM & SERVICE)
 
 
 
 
12.3
NICHE/POINT SOLUTIONS PROVIDERS (INCLUDING PLATFORM & SERVICE)
 
 
 
 
12.4
AI TECHNOLOGY PROVIDERS (ONLY SOFTWARE)
 
 
 
 
12.5
BUSINESS PROCESS SERVICE PROVIDERS
 
 
 
13
AI IN DRUG DISCOVERY MARKET, BY AI TOOL (MARKET SIZE & FORECAST TO 2031)
Market Size, Volume & Forecast – USD Million
 
 
 
 
 
13.1
INTRODUCTION
 
 
 
 
13.2
MACHINE LEARNING
 
 
 
 
 
13.2.1
DEEP LEARNING
 
 
 
 
 
13.2.1.1
CONVOLUTIONAL NEURAL NETWORKS (CNN)
 
 
 
 
13.2.1.2
RECURRENT NEURAL NETWORKS (RNN)
 
 
 
 
13.2.1.3
GENERATIVE ADVERSARIAL NETWORKS (GAN)
 
 
 
 
13.2.1.4
GRAPH NEURAL NETWORKS (GNN)
 
 
 
 
13.2.1.5
OTHER DEEP LEARNING TECHNOLOGIES
 
 
 
13.2.2
SUPERVISED LEARNING (SUPPORT VECTOR MACHINE, CLASSIFICATION & REGRESSION ALGORITHMS)
 
 
 
 
13.2.3
REINFORCEMENT LEARNING (Q-LEARNING & DEEP Q-NETWORKS)
 
 
 
 
13.2.4
UNSUPERVISED LEARNING (K-MEANS & DIMENSIONALITY REDUCTION)
 
 
 
 
13.2.5
OTHER MACHINE LEARNING TECHNOLOGIES (SEMI-SUPERVISED LEARNING & OTHERS)
 
 
 
13.3
NATURAL LANGUAGE PROCESSING (NLP)
 
 
 
 
13.4
CONTEXT-AWARE PROCESSING & COMPUTING
 
 
 
 
13.5
COMPUTER VISION
 
 
 
 
13.6
IMAGE ANALYSIS (INCLUDING OPTICAL CHARACTER RECOGNITION)
 
 
 
14
AI IN DRUG DISCOVERY MARKET, BY DEPLOYMENT MODEL (MARKET SIZE & FORECAST TO 2031)
Market Size, Volume & Forecast – USD Million
 
 
 
 
 
14.1
INTRODUCTION
 
 
 
 
14.2
ON-PREMISES
 
 
 
 
14.3
CLOUD-BASED
 
 
 
 
14.4
HYBRID
 
 
 
15
AI IN DRUG DISCOVERY MARKET, BY END USER (MARKET SIZE & FORECAST TO 2031)
Market Size, Volume & Forecast – USD Million
 
 
 
 
 
15.1
INTRODUCTION
 
 
 
 
15.2
PHARMACEUTICAL & BIOTECHNOLOGY COMPANIES
 
 
 
 
15.3
CONTRACT RESEARCH ORGANIZATIONS
 
 
 
 
15.4
RESEARCH CENTERS, ACADEMIC INSTITUTES & GOVERNMENT ORGANIZATIONS
 
 
 
16
AI IN DRUG DISCOVERY MARKET, BY REGION (MARKET SIZE & FORECAST TO 2031)
Market Size, Volume & Forecast – USD Million
 
 
 
 
 
16.1
INTRODUCTION
 
 
 
 
16.2
NORTH AMERICA
 
 
 
 
 
16.2.1
US
 
 
 
 
16.2.2
CANADA
 
 
 
16.3
EUROPE
 
 
 
 
 
16.3.1
GERMANY
 
 
 
 
16.3.2
FRANCE
 
 
 
 
16.3.3
UK
 
 
 
 
16.3.4
ITALY
 
 
 
 
16.3.5
SPAIN
 
 
 
 
16.3.6
REST OF EUROPE
 
 
 
16.4
ASIA PACIFIC
 
 
 
 
 
16.4.1
CHINA
 
 
 
 
16.4.2
JAPAN
 
 
 
 
16.4.3
INDIA
 
 
 
 
16.4.4
AUSTRALIA
 
 
 
 
16.4.5
SOUTH KOREA
 
 
 
 
16.4.6
REST OF ASIA PACIFIC
 
 
 
16.5
LATIN AMERICA
 
 
 
 
 
16.5.1
BRAZIL
 
 
 
 
16.5.2
MEXICO
 
 
 
 
16.5.3
REST OF LATIN AMERICA
 
 
 
16.6
MIDDLE EAST & AFRICA
 
 
 
 
 
16.6.1
GCC
 
 
 
 
 
16.6.1.1
SAUDI ARABIA
 
 
 
 
16.6.1.2
UAE
 
 
 
 
16.6.1.3
REST OF GCC
 
 
 
16.6.2
SOUTH AFRICA
 
 
 
 
16.6.3
REST OF MIDDLE EAST & AFRICA
 
 
17
COMPETITIVE LANDSCAPE
 
 
 
 
 
STRATEGIC ASSESSMENT OF LEADING PLAYERS, MARKET SHARE, REVENUE ANALYSIS, COMPANY POSITIONING, AND COMPETITIVE BENCHMARKS INFLUENCING MARKET POTENTIAL
 
 
 
 
 
 
17.1
OVERVIEW
 
 
 
 
17.2
KEY PLAYER COMPETITIVE STRATEGIES/RIGHT TO WIN, 2023–2026
 
 
 
 
17.3
REVENUE ANALYSIS, 2021–2025
 
 
 
 
 
17.4
MARKET SHARE ANALYSIS,
 
 
 
 
 
17.5
BRAND/SOFTWARE COMPARISON
 
 
 
 
17.6
COMPANY EVALUATION MATRIX: KEY PLAYERS,
 
 
 
 
 
 
17.6.1
STARS
 
 
 
 
17.6.2
EMERGING LEADERS
 
 
 
 
17.6.3
PERVASIVE PLAYERS
 
 
 
 
17.6.4
PARTICIPANTS
 
 
 
 
17.6.5
COMPANY FOOTPRINT: KEY PLAYERS,
 
 
 
 
 
17.6.5.1
COMPANY FOOTPRINT
 
 
 
 
17.6.5.2
REGION FOOTPRINT
 
 
 
 
17.6.5.3
PLAYER TYPE FOOTPRINT
 
 
 
 
17.6.5.4
THERAPEUTIC AREA FOOTPRINT
 
 
 
 
17.6.5.5
END USER FOOTPRINT
 
 
17.7
COMPANY EVALUATION MATRIX: STARTUPS/SMES,
 
 
 
 
 
 
17.7.1
PROGRESSIVE COMPANIES
 
 
 
 
17.7.2
DYNAMIC COMPANIES
 
 
 
 
17.7.3
RESPONSIVE COMPANIES
 
 
 
 
17.7.4
STARTING BLOCKS
 
 
 
 
17.7.5
COMPETITIVE BENCHMARKING: STARTUPS/SMES,
 
 
 
 
 
17.7.5.1
DETAILED LIST OF KEY STARTUPS/SMES
 
 
 
 
17.7.5.2
COMPETITIVE BENCHMARKING OF KEY STARTUPS/SMES
 
 
17.8
COMPANY VALUATION AND FINANCIAL METRICS
 
 
 
 
17.9
COMPETITIVE SCENARIOS
 
 
 
 
 
17.9.1
PRODUCT LAUNCHES & UPGRADES
 
 
 
 
17.9.2
DEALS
 
 
 
 
17.9.3
EXPANSIONS
 
 
 
 
17.9.4
OTHER DEVELOPMENTS
 
 
18
COMPANY PROFILES
 
 
 
 
 
IN-DEPTH REVIEW OF COMPANIES, PRODUCTS, SERVICES, RECENT INITIATIVES, AND POSITIONING STRATEGIES IN THE AI IN DRUG DISCOVERY MARKET LANDSCAPE
 
 
 
 
 
18.1
KEY PLAYERS
 
 
 
 
 
18.1.1
NVIDIA CORPORATION
 
 
 
 
18.1.2
GOOGLE
 
 
 
 
18.1.3
BENEVOLENTAI
 
 
 
 
18.1.4
RECURSION
 
 
 
 
18.1.5
INSILICO MEDICINE
 
 
 
 
18.1.6
SCHRÖDINGER, INC.
 
 
 
 
18.1.7
MICROSOFT CORPORATION
 
 
 
 
18.1.8
NUMERION LABS
 
 
 
 
18.1.9
ILLUMINA, INC.
 
 
 
 
18.1.10
XTALPI INC.
 
 
 
 
18.1.11
IKTOS
 
 
 
 
18.1.12
TEMPUS AI, INC.
 
 
 
 
18.1.13
DEEP GENOMICS, INC.
 
 
 
 
18.1.14
VERGE LABS.
 
 
 
 
18.1.15
BPGBIO, INC.
 
 
 
 
18.1.16
BENCHSCI
 
 
 
 
18.1.17
VALO HEALTH
 
 
 
 
18.1.18
INSITRO
 
 
 
 
18.1.19
RELAY THERAPEUTICS
 
 
 
 
18.1.20
GENERATE:BIOMEDICINES
 
 
 
18.2
OTHER PLAYERS
 
 
 
 
 
18.2.1
NANOGRAB
 
 
 
 
18.2.2
XAIRA THERAPEUTICS, INC.
 
 
 
 
18.2.3
CONVERGE BIO
 
 
 
 
18.2.4
CELLTYPE INC.
 
 
 
 
18.2.5
IAMBIC THERAPEUTICS, INC.
 
 
19
RESEARCH METHODOLOGY
 
 
 
 
 
19.1
RESEARCH DATA
 
 
 
 
 
19.1.1
SECONDARY DATA
 
 
 
 
 
19.1.1.1
LIST OF KEY SECONDARY SOURCES
 
 
 
 
19.1.1.2
KEY DATA FROM SECONDARY SOURCES
 
 
 
19.1.2
PRIMARY DATA
 
 
 
 
 
19.1.2.1
KEY DATA FROM PRIMARY SOURCES
 
 
 
 
19.1.2.2
KEY PRIMARY INTERVIEW PARTICIPANTS
 
 
 
 
19.1.2.3
BREAKDOWN OF PRIMARY INTERVIEWS
 
 
 
 
19.1.2.4
KEY INDUSTRY INSIGHTS
 
 
19.2
MARKET SIZE ESTIMATION
 
 
 
 
 
19.2.1
BOTTOM-UP APPROACH
 
 
 
 
19.2.2
TOP-DOWN APPROACH
 
 
 
 
19.2.3
MARKET SIZE CALCULATION FOR BASE YEAR
 
 
 
19.3
MARKET FORECAST APPROACH
 
 
 
 
 
19.3.1
SUPPLY SIDE
 
 
 
 
19.3.2
DEMAND SIDE
 
 
 
19.4
DATA TRIANGULATION
 
 
 
 
19.5
FACTOR ANALYSIS
 
 
 
 
19.6
RESEARCH ASSUMPTIONS
 
 
 
 
19.7
RESEARCH LIMITATIONS
 
 
 
 
19.8
RISK ANALYSIS
 
 
 
20
APPENDIX
 
 
 
 
 
20.1
DISCUSSION GUIDE
 
 
 
 
20.2
KNOWLEDGESTORE: MARKETSANDMARKETS’ SUBSCRIPTION PORTAL
 
 
 
 
20.3
CUSTOMIZATION OPTIONS
 
 
 
 
20.4
RELATED REPORTS
 
 
 
 
20.5
AUTHOR DETAILS
 
 
 

Methodology

The study involved significant activities in estimating the current size of the AI in drug discovery market. Exhaustive secondary research was done to collect information on the market. The next step was to validate these findings, assumptions, and sizing with industry experts across the value chain using primary research. Different approaches, such as top-down and bottom-up, were employed to estimate the total market size. After that, the market breakup and data triangulation procedures were used to estimate the market size of the segments and subsegments of the AI in drug discovery market.

Secondary Research

This research study involved the wide use of secondary sources, directories, and databases such as Dun & Bradstreet, Bloomberg Businessweek, and Factiva; white papers, annual reports, and Companies House documents; investor presentations; and the SEC filings of companies. The market for the companies offering AI in drug discovery solutions is arrived at by secondary data available through paid and unpaid sources, analyzing the product portfolios of the major companies in the ecosystem, and rating the companies by their performance and quality. Various sources were referred to in the secondary research process to identify and collect information for this study. The secondary sources include annual reports, press releases, investor presentations of companies, white papers, journals, certified publications, and articles from recognized authors, directories, and databases.

Various secondary sources were referred to in the secondary research process to identify and collect information related to the study. These sources included annual reports, press releases, investor presentations of AI in drug discovery vendors, forums, certified publications, and whitepapers. The secondary research was used to obtain critical information on the industry’s value chain, the total pool of key players, market classification, and segmentation from the market and technology-oriented perspectives.

Primary Research

In the primary research process, various sources from the supply and demand sides were interviewed to obtain qualitative and quantitative information for this report. Primary sources are mainly industry experts from the core and related industries and preferred suppliers, manufacturers, distributors, technology developers, researchers, and organizations related to all segments of this industry’s value chain. In-depth interviews were conducted with various primary respondents, including key industry participants, subject-matter experts (SMEs), C-level executives of key market players, and industry consultants, among other experts, to obtain and verify the critical qualitative and quantitative information as well as assess prospects.

Primary research was conducted to identify segmentation types; industry trends; key players; and key market dynamics such as drivers, restraints, opportunities, challenges, industry trends, and strategies adopted by key players. After the complete market engineering (calculations for market statistics, market breakdown, market size estimations, market forecasting, and data triangulation), extensive primary research was conducted to gather information and verify and validate the critical numbers arrived at.

In the complete market engineering process, the top-down and bottom-up approaches and several data triangulation methods were extensively used to perform the market estimation and market forecasting for the overall market segments and subsegments listed in this report. Extensive qualitative and quantitative analysis was performed on the complete market engineering process to list the key information/insights throughout the report.

Breakdown of the Primary Respondents:

AI in Drug Discovery Market Size, and Share

Note: Other designations include sales managers, marketing managers, and product managers.
Note: Tiers are defined based on a company’s total revenue as of 2025: Tier 1 = >USD 1 billion, Tier 2 = USD 500 million to USD 1 billion, and Tier 3 = <USD 500 million.

To know about the assumptions considered for the study, download the pdf brochure

Market Size Estimation

The market size estimates and forecasts provided in this study are derived through a mix of the bottom-up approach (revenue share analysis of leading players) and the top-down approach (assessment of utilization/adoption/penetration trends by offering, function, application, deployment, tools, end user, and region).

AI in Drug Discovery Market : Top-Down and Bottom-Up Approach

AI in Drug Discovery Market Top Down and Bottom Up Approach

Data Triangulation

After arriving at the overall market size—using the market size estimation processes—the market was split into several segments and subsegments. To complete the overall market engineering process and arrive at the exact statistics of each market segment and sub-segment, the data triangulation and market breakdown procedures were employed, wherever applicable. The data was triangulated by studying various factors and trends from both the demand and supply sides in the AI in drug discovery market. 

Market Definition

The AI in drug discovery market comprises artificial intelligence-based software platforms and computational solutions that accelerate early-stage drug discovery by enabling target identification, lead optimization, candidate selection, and drug repurposing. These solutions leverage technologies such as machine learning, deep learning, and generative AI to improve R&D efficiency, reduce costs, and shorten drug development timelines.

Key Stakeholders

  • AI in drug discovery software vendors
  • AI in drug discovery service providers
  • Pharmaceutical companies
  • Biotechnology companies
  • AI technology providers
  • Drug discovery software providers
  • Contract Research Organizations (CROs)
  • Academic and research institutes
  • Clinical research organizations
  • Cloud service and high-performance computing (HPC) providers
  • Genomics and multi-omics data providers
  • Healthcare data and bioinformatics companies
  • Government agencies and regulatory authorities
  • Venture capital firms and strategic investors
  • Healthcare and life sciences consulting firms
  • Contract Development and Manufacturing Organizations (CDMOs)
  • Healthcare providers (involved in translational research)
  • Precision medicine and companion diagnostics companies
  • Life sciences distributors and technology integrators

Report Objectives

  • To describe and forecast the global AI in drug discovery market, by process, use case, therapeutic area, player type, AI tool, deployment model, end user, and region, in terms of value
  • To provide detailed information regarding the factors such as the drivers, restraints, opportunities, and challenges influencing the growth of the market
  • To strategically analyze micromarkets with respect to individual growth trends, prospects, and contributions to the overall AI in drug discovery market
  • To analyze market opportunities for stakeholders and provide details of the competitive landscape for market leaders
  • To forecast the size of the AI in drug discovery market in five main regions (along with their respective key countries): North America, Europe, the Asia Pacific, Latin America, and the Middle East & Africa, in terms of value
  • To profile key players and comprehensively analyze their product portfolios, market positions, and core competencies in the market
  • To track and analyze competitive developments such as product & service launches, expansions, partnerships, agreements, collaborations, and acquisitions in the AI in drug discovery market
  • To benchmark players within the AI in drug discovery market using the Company Evaluation Matrix framework, which analyzes market players on various parameters within the broad categories of business strategy, market share, and product offering

Available customizations:

With the given market data, MarketsandMarkets offers customizations as per your company’s specific needs. The following customization options are available for the report:

Geographic Analysis

  • Further breakdown of the Rest of Europe’s AI in drug discovery market into Denmark, Norway, and others

  • Further breakdown of the Rest of Asia Pacific AI in drug discovery market into Vietnam, New Zealand, Australia, South Korea, and others

Company Information

  • Detailed analysis and profiling of additional market players (up to 5)

 

Key Questions Addressed by the Report

Which are the top industry players in the AI in drug discovery market?
The top market players in the global AI in drug discovery market include The artificial intelligence (AI) in drug discovery market is dominated by key players. The prominent players operating in this market are NVIDIA Corporation (US), Exscientia (UK), Google (US), BenevolentAI (UK), Recursion (US), Insilico Medicine (US), Schrödinger, Inc. (US), Microsoft (US), Atomwise Inc. (US), Illumina, Inc. (US), Valo Health (US), Merck KGaA (Germany), IQVIA (US), CytoReason (Israel) AbCellera (US), and others.
Which deployment models have been included in the AI in drug discovery market report?
This report contains the following components:
  • On-premise
  • Cloud-based
  • SaaS-based
Which geographical region dominates the global AI in drug discovery market?
The global AI in drug discovery market is further bifurcated into North America, Europe, the Asia Pacific, Latin America, and the Middle East & Africa. North America holds a substantial share, and registers the highest growth rate during the forecast period.
Which end users have been included in the AI in drug discovery market report?
The report contains the following industry segments:
  • Pharmaceutical & Biotechnology Companies
  • Contract Research Organizations
  • Research Centers, Academic Institutes, & Government Organizations
What is the total CAGR expected to be recorded for the AI in drug discovery market during 2024-2029?
The CAGR is expected to record a CAGR of 29.9% from 2024-2029.

 

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TESTIMONIALS

Growth opportunities and latent adjacency in AI in Drug Discovery Market

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Anthony

Jun, 2022

Which market segment is expected to shape the future of the AI in Drug Discovery Market?.

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Jun, 2022

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Jun, 2022

What are the new trends and advancements in the AI in Drug Discovery Market?.

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