In-Silico Drug Discovery Market By Workflow (Preclinical, Clinical, Discovery); By Therapeutic Area (Oncology, Central Nervous System (CNS), Infectious Disease, Cardiovascular); By End User (CROs, Pharma & Biotech, Academic Institutes, Government/Non-Profit Organizations); By Geography, Segment Revenue Estimation, Forecast, 2024–2032.

The Global In-Silico Drug Discovery Market is projected to grow from $3.6 billion in 2024 to $6.8 billion by 2030, registering a CAGR of 11.2% during the forecast period. This surge is underpinned by the rising adoption of AI-led platforms, increasing pharmaceutical R&D digitization, and the shift toward in-silico-driven preclinical testing.

 

In-Silico Drug Discovery Market Dynamics:

Market Drivers

The global In-Silico Drug Discovery market has emerged as a transformative force in modern drug development, driven by the integration of artificial intelligence (AI), molecular modeling, and multi-omics platforms. Over 65% of top 50 pharmaceutical companies have implemented AI tools for target screening and hit triaging, either through in-house platforms or partnerships with AI-native biotechs. As regulatory bodies grow more receptive to computational submissions and the volume of omics data continues to rise, the in-silico landscape is expected to become even more integral to pharmaceutical innovation in the coming years.

 

Market Opportunities

The in silico drug discovery market presents a significant growth opportunity driven by rising demand for faster, cost-effective drug development processes and increasing integration of artificial intelligence, machine learning, and advanced computational tools in pharmaceutical research. More than 500 companies globally are actively working on AI screening platforms, with significant traction in the U.S., Europe, and select hubs in Asia-Pacific (Japan, South Korea, Singapore). With the global push toward precision medicine and the need to reduce attrition rates in clinical trials, in silico methods offer a compelling alternative by enabling virtual screening, molecular modeling, and predictive analytics to identify promising drug candidates early in the pipeline.

 

Market Restraints

Despite its potential, the in silico drug discovery market faces several restraints, primarily stemming from limitations in data quality, model accuracy, and integration challenges with traditional laboratory-based methods. Regulatory uncertainties around the acceptance of computational results in drug approval processes can hinder broader adoption. Small and mid-sized pharmaceutical companies may also face barriers due to the high initial cost of advanced software tools and the need for skilled computational biology professionals, limiting market penetration.

 

In-Silico Drug Discovery Market: Strategic Partnerships and Collaborations

• Evotec SE and Bristol Myers Squibb: In April 2025, Evotec announced significant progress in its collaboration with Bristol Myers Squibb, focusing on molecular glue-based drug discovery. This partnership, initiated in 2018 and expanded in 2022, combines Evotec's PanOmics and AI-supported platforms with Bristol Myers Squibb's CELMoD™ library. The collaboration has yielded a growing pipeline of molecular degraders targeting high-value oncology and other indications, resulting in $75 million in milestone payments to Evotec.

• Novo Nordisk and Valo Health: In January 2025, Novo Nordisk expanded its agreement with Valo Health to develop treatments for obesity, type 2 diabetes, and cardiovascular diseases. The extended deal includes near-term payments up to $190 million and potential milestone payments totaling $1.9 billion for nine new drug programs. The collaboration leverages Valo's AI-driven, human-centric drug discovery platform.

• GSK and Relation Therapeutics: In December 2024, GSK entered a $300 million partnership with UK-based Relation Therapeutics to develop treatments for osteoarthritis and fibrotic diseases. Relation applies machine learning to generate data from human tissue, aiming to reduce drug discovery costs and failures. The deal includes a $45 million initial payment, with potential success-based payments up to $263 million per drug target.

 

Major Drug Candidates in Pipeline

Drug Candidate / Code Name	Developer / Partner(s)	Target Indication	AI Platform Used	Current Phase
INS018_055	Insilico Medicine	Idiopathic Pulmonary Fibrosis	Pharma.AI + Chemistry42	Phase II (2025)
ISM5411	Insilico Medicine	Cancer (undisclosed target)	End-to-end AI screening	IND-enabling
CB-03	Isomorphic Labs + Novartis	Solid Tumors	AlphaFold-based structure design	Preclinical
BCL-2 Inhibitor (code TBA)	Valo Health + Novo Nordisk	Cardiometabolic Diseases	Opal Computational Platform	Discovery Stage
REL-101	Relation Therapeutics + GSK	Osteoarthritis	Human tissue-trained ML platform	Discovery Stage
EvT-MG Series (molecular glues)	Evotec + Bristol Myers Squibb	Oncology (CELMoD targets)	AI + PanOmics + High-throughput Docking	Lead Optimization
Absci AI-Engineered Antibody	Absci Corporation	Multiple Oncology Targets	Generative AI + Wet-lab synthesis	Discovery Stage
XTP-122	XtalPi	Advanced Solid Tumors	Quantum-AI hybrid platform	IND-enabling
Preclinical ADC Candidate	AION Labs (CombinAble.AI)	HER2-positive Cancers	AI-guided ADC linker optimization	Lead Generation
Undisclosed (Multi-target)	Exscientia + Sanofi	Oncology, Inflammation	Centaur Chemist™	Multiple Phases

 

In-Silico Drug Discovery Market Segmentation: A Comprehensive Overview

By Workflow

• Preclinical

• Clinical

• Discovery

 

By Therapeutic Area

• Oncology

• Central Nervous System (CNS)

• Infectious Disease

• Cardiovascular

 

By End User

• CROs

• Pharma & Biotech

• Academic Institutes

• Government/Non-Profit Organizations

 

By Region

• North America

• Asia-Pacific

• Europe

• Latin America

• Middle East Africa

 

Segmentation Analysis – In-Silico Drug Discovery Market

By Workflow

In-silico technologies are now entrenched across the entire drug discovery pipeline, with the preclinical stage commanding the largest revenue share.

• Preclinical modeling tools are heavily used to de-risk candidates before animal testing, making them the highest revenue-generators.

• Clinical-stage in-silico platforms (e.g., virtual patient cohorts) saw validation during COVID-19, and are expected to grow at 15%+ CAGR, though from a smaller base.

• Discovery-stage tools, especially AI-based target finding and molecular docking, are driving early-phase digital acceleration.

 

Preclinical Stage Platforms

Company	Platform Name	Key Features
Simulations Plus	ADMET Predictor®, GastroPlus®	QSAR modeling, bioavailability, metabolism, hERG, PBPK
Certara	Simcyp Simulator	PBPK, dose optimization, DDI prediction, FDA-accepted simulations
Evotec (Cyprotex)	Cyprotex Predictive Suite	High-throughput ADME-Tox profiling, in vitro-in silico integration
Instem	SEND Explorer™, KnowledgeScan®	Hepatotoxicity prediction, regulatory-ready reporting
ChemAxon	JChem, Metabolizer, Marvin	Chemical structure modeling, metabolism prediction
Cytox	ToxProfiler™	Early neurotoxicity and cognitive risk prediction

 

By Therapeutic Area

In-silico platforms are increasingly tailored to disease-specific pipelines, with oncology leading both in platform adoption and spending.

• Oncology dominates due to the complexity of tumor biology and the urgent need for precision therapy — making it ideal for AI-guided target discovery.

• CNS pipelines benefit from in-silico modeling to overcome blood–brain barrier (BBB) challenges, a key hurdle in neuro drug development.

• The COVID-19 pandemic validated in-silico tools in infectious disease R&D, accelerating drug repurposing pipelines.

• Cardiotoxicity, a leading cause of drug withdrawals, has driven uptake of in-silico hERG blockade and QT risk prediction models in cardiovascular programs.

 

 

By End User

The in-silico drug discovery ecosystem is shaped by diverse end-user groups—each playing a distinct role in platform utilization and innovation. The three primary segments include Pharmaceutical & Biotech companies, Contract Research Organizations (CROs), and Academic/Research Institutes.

• CROs now account for the largest usage share, reflecting the broader trend of pharma outsourcing computational discovery tasks to specialized service providers.

• Pharma companies drive demand—either through direct platform licensing, strategic AI partnerships, or sponsoring projects executed by CROs. Biotech firms, especially AI-native startups, act as both platform developers and users, often running internal pipelines with their own in-silico engines.

• Academic and research institutes are critical to the innovation backbone, contributing to algorithm development, early validation, and scientific publication—though with modest commercial spend.

 

 

Key CROs in In-Silico Drug Discovery

Company	Core In-Silico Capabilities	Platforms / Tools Used
Evotec SE	AI-based drug design, panOmics, virtual screening, ADME/Tox modeling	PanOmics, EVOdesign, EVOsim, Cyprotex Suite
Charles River	Target validation, molecular modeling, predictive tox	Discovery Studio, ADMET Predictor®, internal models
WuXi AppTec	Docking, QSAR, in-silico ADME/PK, virtual libraries	WuXi Biology, structure-based design software
Eurofins Discovery	Target-based screening, chemoinformatics, in-silico assay development	BioPrint®, in-house QSAR and tox modules
Syngene	Molecular modeling, pharmacophore mapping, AI-assisted screening	Discovery informatics platform, simulation tools
Labcorp Drug Development	PBPK modeling, virtual screening, AI-assisted design	Certara Simcyp, D360™, partner platforms
Thermo Fisher (PDS)	Computational chemistry, predictive modeling as part of CDMO suite	Software partnerships, internal bioinformatics tools

 

By Region

• North America dominates the global market, accounting for approximately 41.65% of the market share. The United States leads the global in-silico drug discovery market, driven by its deep AI talent pool, strong venture capital support, and a concentration of biotech and pharma R&D hubs. The U.S. market is highly consolidated among tech-first biotechs, but also integrates rapidly with pharma R&D, forming hybrid innovation ecosystems.

 

Notable U.S.-Based In-Silico Drug Programs

Drug/Program Name	Developer	Indication Area	In-Silico Strategy Applied	Stage (as of 2024)
REC-4881	Recursion Pharma	Familial adenomatous polyposis (FAP)	AI + phenotypic screening	Phase I
EXS-21546	Exscientia + GT Apeiron	Cancer immunotherapy	AI molecule generation + patient stratification	Phase I
VAL-901	Valo Health	Cardiometabolic disease	Omics-based target discovery + ML	IND-ready
SCHR-NASH-01	Schrödinger + Nimbus	NASH	Physics-based design + molecular docking	Licensed by Gilead ($1.2B)
AWE-2023-MultiTarget	Atomwise + Sanofi	Oncology & Infections	CNN-powered virtual screening	Lead identification phase

 

• Asia Pacific is poised for the highest growth rate in the in silico drug discovery market, with a projected CAGR of 17.8% during the forecast period. This rapid expansion is fueled by increasing government support for pharmaceutical research and development, growing adoption of advanced technologies, and the rising prevalence of chronic diseases. Japanese pharma giants like Takeda, Daiichi Sankyo, and Astellas are increasingly outsourcing early-stage screening to AI-first platforms, both domestically and globally. As of 2024, the Japan in-silico drug discovery market is valued at approximately USD 173 million, accounting for an estimated ~5% share of the global market.

 

Key Players in the In - Silico Drug Discovery Market:

• Schrödinger, Inc.

• Insilico Medicine

• Atomwise, Inc.

• Benevolent AI

• BioSymetrics Inc.

• Owkin

• Iktos

• Peptidream Inc.

• Elix, Inc.

• Molecular Partners AG

 

In-Silico Drug Discovery Market Report Coverage

Report Attribute	Details
Forecast Period	2024 – 2032
Market Size Value in 2024	USD 3.6 Billion
Revenue Forecast in 2030	USD 6.8 Billion
Overall Growth Rate	CAGR of 11.2% (2024 – 2030)
Base Year for Estimation	2023
Historical Data	2017 – 2021
Unit	USD Million, CAGR (2024 – 2030)
Segmentation	By Workflow, By Therapeutic Area, By End User, By Geography
By Workflow	Preclinical, Clinical, Discovery
By Therapeutic Area	Oncology, Central Nervous System (CNS), Infectious Disease, Cardiovascular
By End User	Contract Research Organizations (CROs), Pharma & Biotech, Academic Institutes, Government/Non-Profit Organizations
By Region	North America, Europe, Asia-Pacific, Latin America, Middle East & Africa
Country Scope	U.S., Germany, China, India, Japan, UK, Brazil, etc.
Market Drivers	Rising R&D cost containment, AI in drug discovery, increased focus on rare diseases
Customization Option	Available upon request