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What fueled the previous growth in the computer-aided drug discovery market?

The computer-aided drug discovery market has experienced rapid growth, expected to rise from $6.69 billion in 2024 to $7.56 billion in 2025, at a CAGR of 12.9%. This expansion has been driven by advancements in computational power, improvements in molecular modeling, growing demand from the pharmaceutical industry, regulatory support, and increasing collaborations.

What will be the computer-aided drug discovery market size in the future?

The computer-aided drug discovery market is expected to witness rapid growth, reaching $12.19 billion by 2029 with a CAGR of 12.7%. Growth factors include AI and ML integration into drug discovery, a shift toward personalized medicine, the increasing availability of big data, the adoption of cloud-based platforms for CADD, and the development of novel therapeutics. Major trends include collaboration between stakeholders, the expansion of AI-driven platforms for end-to-end drug discovery solutions, and continuous product innovations.

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What main drivers are fueling expansion in the computer-aided drug discovery market?

The increasing number of cancer cases is projected to drive the expansion of the computer-aided drug discovery market. Cancer is characterized by the uncontrolled growth of abnormal cells, with rising cases attributed to urbanization, pollution, tobacco and alcohol use, and improved healthcare detection. Computer-aided drug discovery facilitates the development of targeted cancer therapies by identifying genetic mutations and enabling personalized treatments. In May 2024, the National Cancer Institute reported that nearly 20 million new cancer cases and 9.7 million deaths occurred in 2022, with projections reaching 29.9 million new cases and 15.3 million deaths annually by 2040. This growing prevalence is fueling demand for computer-aided drug discovery.

What key areas define the segmentation of the global computer-aided drug discovery market?

The computer-aided drug discoverymarket covered in this report is segmented –

1) By Type: Structure Based Drug Design, Ligand-Based Drug Design, Sequence-Based Approaches

2) By Therapeutic Area: Oncology, Neurology, Cardiovascular Disease, Respiratory Disease, Diabetes, Other Therapeutic Areas

3) By End User: Pharmaceutical Companies, Biotechnology Companies, Research Laboratories

Subsegments:

1) By Structure Based Drug Design: X-ray Crystallography, Nuclear Magnetic Resonance (NMR) Spectroscopy, Molecular Docking Studies, Virtual Screening

2) By Ligand-Based Drug Design: Quantitative Structure-Activity Relationship (QSAR) Models, Pharmacophore Modeling, Ligand Similarity Searching, Fragment-Based Drug Design

3) By Sequence-Based Approaches: Protein Structure Prediction, Homology Modeling, Bioinformatics for Drug Target Identification, Genomic Data Analysis for Drug Discovery

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Who are the dominant players expanding their reach in the computer-aided drug discovery market?

Major companies operating in the computer-aided drug discovery market are Dassault Systèmes SE, PerkinElmer Inc., Roivant Sciences Ltd., Certara Inc., Schrödinger Inc., XtalPi Inc., Dotmatics Limited, Simulations Plus Inc., ChemAxon Ltd., Exscientia Ltd., Insilico Medicine Inc., Collaborative Drug Discovery Inc., OpenEye Scientific Software Inc., Nimbus Therapeutics LLC, Atomwise Inc., GNS Healthcare Inc., BenevolentAI Limited, EpiVax Inc., Numerate Inc., Cloud Pharmaceuticals Inc., Aris Pharmaceuticals Inc., Cyclica Inc., BioSolveIT GmbH, Chemical Computing Group ULC, InSilicoTrials Technologies S.p.A

How are evolving market trends shaping computer-aided drug discovery Strategies?

Leading organizations within the computer-aided drug discovery (CADD) sector are utilizing cutting-edge technologies, such as artificial intelligence, to improve the precision, rapidity, and efficiency of possible drug candidate identification, optimize leading compounds, and advance personalized medication development. The integration of artificial intelligence in drug discovery involves the application of AI capabilities like machine learning and deep learning, along with sophisticated algorithms, to expedite and refine the process of discovering and creating new drugs. In December 2023, Germany’s Merck KGaA, a pioneer in the science and technology field, presented AIDDISONTM, the inaugural platform for the software-as-a-service that amalgamates drug discovery and synthesis. Through its fusion of generative artificial intelligence, machine learning, and computer-aided drug design, AIDDISONTM expedites drug development by virtually evaluating compounds from over 60 billion chemical targets and suggesting ideal synthesis routes. The platform has undergone training with two decades’ worth of pharmaceutical R&D data in order to pinpoint drug-like candidates associated with non-toxicity and stability. AIDDISONTM, integrated with Merck’s SynthiaTM retrosynthesis API, refines drug production focusing on efficiency and sustainability, aiming to minimize drug discovery costs and duration.

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Which regions are emerging as leaders in the computer-aided drug discovery market?

North America was the largest region in the computer-aided drug discovery (CADD) market in 2024. The regions covered in the computer-aided drug discovery market report are Asia-Pacific, Western Europe, Eastern Europe, North America, South America, Middle East, Africa.

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