Benchmarking Active Learning Protocols for Ligand-Binding Affinity Prediction.
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| Title: | Benchmarking Active Learning Protocols for Ligand-Binding Affinity Prediction. |
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| Authors: | Gorantla R; School of Informatics, University of Edinburgh, Edinburgh EH8 9AB, U.K.; EaStCHEM School of Chemistry, University of Edinburgh, Edinburgh EH9 3FJ, U.K.; Exscientia, Schrödinger Building, Oxford OX4 4GE, U.K., Kubincová A; Exscientia, Schrödinger Building, Oxford OX4 4GE, U.K., Suutari B; Exscientia, Schrödinger Building, Oxford OX4 4GE, U.K., Cossins BP; Exscientia, Schrödinger Building, Oxford OX4 4GE, U.K., Mey ASJS; EaStCHEM School of Chemistry, University of Edinburgh, Edinburgh EH9 3FJ, U.K. |
| Source: | Journal of chemical information and modeling [J Chem Inf Model] 2024 Mar 25; Vol. 64 (6), pp. 1955-1965. Date of Electronic Publication: 2024 Mar 06. |
| Publication Type: | Journal Article; Research Support, Non-U.S. Gov't |
| Journal Info: | Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-960X (Electronic) Linking ISSN: 15499596 NLM ISO Abbreviation: J Chem Inf Model Subsets: MEDLINE |
| Database: | MEDLINE Ultimate |
| ISSN: | 1549-960X |
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| DOI: | 10.1021/acs.jcim.4c00220 |
