July 16, 2026 article Deep generative models for 3D structure-based drug design and molecular optimisation: a comprehensive survey Journal of Computer-Aided Molecular Design DOI: 10.1007/s10822-026-00887-2 OpenAlex Authors 0 Author list not loaded yet. Cited by 0 stored of 0 References 3 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 DrugEx v2: de novo design of drug molecules by Pareto-based multi-objective reinforcement learning in polypharmacology 2021 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access cited by 1 patent 118 citations DrugEx v3: scaffold-constrained drug design with graph transformer-based reinforcement learning 2023 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access 91 citations AlphaFold Meets De Novo Drug Design: Leveraging Structural Protein Information in Multitarget Molecular Generative Models 2024 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access 20 citations 3 results