March 28, 2024 preprint Open access Construction of balanced, chemically dissimilar training, validation and test sets for machine learning on molecular datasets ChemRxiv DOI: 10.26434/chemrxiv-2022-m8l33-v3 Full text (OA) OpenAlex Authors 0 Author list not loaded yet. Cited by 1 stored of 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 Integrating Pharmacokinetics and Quantitative Systems Pharmacology Approaches in Generative Drug Design 2025 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access 12 citations 1 result References 2 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 Papyrus: a large-scale curated dataset aimed at bioactivity predictions 2023 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access 84 citations Papyrus - A large scale curated dataset aimed at bioactivity predictions 2021 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access 8 citations 2 results