July 22, 2026 book-chapter A Perspective on the Application of Machine Learning and Deep Learning in the Drug Discovery Pipeline Royal Society of Chemistry eBooks DOI: 10.1039/9781837070206-00001 OpenAlex Authors 0 Author list not loaded yet. Cited by 0 stored of 0 References 4 Search Sort Most cited Newest Oldest Patent citations Title Any typearticle review book-chapter conference-paper preprint dissertation book dataset other Any fieldAgricultural and Biological Sciences Arts and Humanities Biochemistry, Genetics and Molecular Biology Business, Management and Accounting Chemical Engineering Chemistry Computer Science Decision Sciences Dentistry Earth and Planetary Sciences Economics, Econometrics and Finance Energy Engineering Environmental Science Health Professions Immunology and Microbiology Materials Science Mathematics Medicine Neuroscience Nursing Pharmacology, Toxicology and Pharmaceutics Physics and Astronomy Psychology Social Sciences Veterinary Open access Artificial intelligence in multi-objective drug design 2023 Current Opinion in Structural Biology review Computer Science Computational Drug Discovery Methods Open access 91 citations Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations 2023 Journal of Chemical Information and Modeling article Physics and Astronomy Advanced Chemical Physics Studies Open access 58 citations Practical feature filter strategy to machine learning for small datasets in chemistry 2024 Scientific Reports article Materials Science Machine Learning in Materials Science Open access 20 citations How exascale computing can shape drug design: A perspective from multiscale QM/MM molecular dynamics simulations and machine learning-aided enhanced sampling algorithms 2024 Current Opinion in Structural Biology review Computer Science Computational Drug Discovery Methods Open access 20 citations 4 results