In Silico Drug Discovery Market Size to Reach USD 8,816.9 million in 2032

(MENAFN- Navistrat Analytics) September 26, 2025- The growing adoption of in silico technologies across pharmaceuticals and healthcare is a major driver of revenue growth in the in silico drug discovery market. Drug design and development is traditionally a complex, costly, and time-consuming process that involves identifying and synthesizing new chemical compounds for therapeutic use.

Conventional approaches are labor-intensive, whereas modern in silico methods have emerged as an efficient alternative, significantly reducing the time, cost, and effort associated with drug discovery while addressing the limitations of traditional techniques.

In October 2024, Mitsubishi Gas Chemical Company, Inc. and Veritas In Silico, Inc. signed a Memorandum of Understanding (MOU) to establish a joint venture focused on developing novel oligonucleotide therapies targeting RNA. Veritas In Silico’s proprietary ibVIS drug discovery platform integrates in silico target identification, high-throughput screening, and advanced technologies optimized for mRNA-targeted therapeutics.

Despite the transformative potential of in silico drug discovery, challenges remain. Many predictive models generate promising results, but their accuracy is often constrained by the assumptions within their approximations. Docking algorithms may identify binding modes, but scoring functions frequently fail to precisely estimate binding free energies, leading to false positives or negatives. The reliability of computational models depends heavily on high-quality input data, and inconsistencies in experimental datasets, lack of standardization, and heterogeneous data sources can compromise prediction accuracy.

Segments market overview and growth Insights
Based on type, the in silico drug discovery market is segmented into software and services. Software segment contributed the largest share in 2024. Drug research and development is a multidisciplinary process that is both complex and time-intensive. The key benefit of in-silico drug design lies in its ability to significantly reduce the costs associated with drug R&D. This approach leverages a wide range of technologies, including Grid computing, window-based general PBPK/PD modeling software, PKUDDS for structure-based drug design, APIS, programming languages such as JAVA, Perl, and Python, along with specialized software libraries.

Regional market overview and growth insights
North America held the largest market share in the In Silico Drug Discovery market in 2024. The market is being fueled by the rising prevalence of chronic diseases, advancements in AI, machine learning, and big data analytics, and the increasing demand for targeted and personalized therapies. For example, the American Cancer Society projects that in 2025, the United States will record 2,041,910 new cancer cases and 618,120 deaths, with lung cancer alone causing about 340 deaths per day—nearly 2.5 times higher than colorectal cancer, the second-leading cause of cancer death.

Competitive Landscape and Key Competitors
The In Silico Drug Discovery market is characterized by a fragmented structure, with many competitors holding a significant share of the market. List of major players included in the In Silico Drug Discovery market report are:

o Dassault System
o Evotec A.G.
o Acellera Ltd
o Charles River Laboratories International, Inc.
o Certara USA, Inc.
o Openeye (Cadence Molecular Sciences)
o Icagen, Inc
o Chemical Computing Group ULC
o Schrödinger, Inc.
o Genscript Biotech Corporation
o Albany Molecular Research Inc.
o Novo Informatics Pvt. Ltd
o Profacgen
o Selvita
o Sygnature Discovery

Major strategic developments by leading competitors
Molecular Forecaster Inc.: In May 2025, Molecular Forecaster Inc. and Oxeltis S.A. entered a strategic collaboration to integrate in silico design with high-quality chemical synthesis. By combining Molecular Forecaster’s predictive modeling and custom CADD solutions with Oxeltis’ medicinal chemistry expertise, the partnership aims to help organizations prioritize candidates, shorten design cycles, and improve productivity.

NVIDIA: in November 2024, NVIDIA announced that leading global pharmaceutical companies, techbio innovators, academic researchers, and AI experts are adopting its open-source BioNeMo Framework to accelerate drug discovery and molecular design. This platform supports specialized biomolecular models and large-scale datasets, enabling researchers to generate faster, deeper insights for therapeutic development.

Navistrat Analytics has segmented the In Silico Drug Discovery market based on type, workflow, technology, type of molecule, therapeutic area, end-use, and region:
• Type Outlook (Revenue, USD Million; 2022-2032)
o Software
o Services

• Workflow Outlook (Revenue, USD Million; 2022-2032)
o Target Identification & Validation
o Hit Identification
o Lead Optimization
o Preclinical & Clinical Trial Simulation

• Technology Outlook (Revenue, USD Million; 2022-2032)
o De novo drug design
o Flexible ligand and flexible receptor docking
o Molecular dynamics simulations
o Scaffold hopping
o Molecular docking
o Others

• Type of Molecule Outlook (Revenue, USD Million; 2022-2032)
o Antibodies
o Proteins
o Peptides
o Nucleic acids

• Therapeutic Area Outlook (Revenue, USD Million; 2022-2032)
o Oncology
o Neurology
o Infectious Diseases
o Cardiovascular Disorders
o Metabolic Disorders
o Immunology & Inflammatory Diseases
o Rare & Orphan Diseases

• End-Use Outlook (Revenue, USD Million; 2022-2032)
o Pharmaceutical and Biopharmaceutical Companies
o Contract Research Organizations
o Academic and Research Institutes

• Regional Outlook (Revenue, USD Million; 2022-2032)
o North America
a. U.S.
b. Canada
c. Mexico
o Europe
a. Germany
b. France
c. U.K.
d. Italy
e. Spain
f. Benelux
g. Nordic Countries
h. Rest of Europe
o Asia Pacific
a. China
b. India
c. Japan
d. South Korea
e. Oceania
f. ASEAN Countries
g. Rest of APAC
o Latin America
a. Brazil
b. Rest of LATAM
o Middle East & Africa
a. GCC Countries
b. South Africa
c. Israel
d. Turkey
e. Rest of MEA

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