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Benchmarking Active Learning Protocols for Ligand-Binding Affinity Prediction.

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Title: Benchmarking Active Learning Protocols for Ligand-Binding Affinity Prediction.
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
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Header DbId: mdl
DbLabel: MEDLINE Ultimate
An: 38446131
AccessLevel: 2
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 0
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  Data: Benchmarking Active Learning Protocols for Ligand-Binding Affinity Prediction.
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  Data: <searchLink fieldCode="AU" term="%22Gorantla+R%22">Gorantla R</searchLink>; 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.<br /><searchLink fieldCode="AU" term="%22Kubincová+A%22">Kubincová A</searchLink>; Exscientia, Schrödinger Building, Oxford OX4 4GE, U.K.<br /><searchLink fieldCode="AU" term="%22Suutari+B%22">Suutari B</searchLink>; Exscientia, Schrödinger Building, Oxford OX4 4GE, U.K.<br /><searchLink fieldCode="AU" term="%22Cossins+BP%22">Cossins BP</searchLink>; Exscientia, Schrödinger Building, Oxford OX4 4GE, U.K.<br /><searchLink fieldCode="AU" term="%22Mey+ASJS%22">Mey ASJS</searchLink>; EaStCHEM School of Chemistry, University of Edinburgh, Edinburgh EH9 3FJ, U.K.
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  Data: <searchLink fieldCode="JN" term="%22101230060%22">Journal of chemical information and modeling</searchLink> [J Chem Inf Model] 2024 Mar 25; Vol. 64 (6), pp. 1955-1965. <i>Date of Electronic Publication: </i>2024 Mar 06.
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  Data: Journal Article; Research Support, Non-U.S. Gov't
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  Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22American+Chemical+Society%22">American Chemical Society </searchLink><i>Country of Publication: </i>United States <i>NLM ID: </i>101230060 <i>Publication Model: </i>Print-Electronic <i>Cited Medium: </i>Internet <i>ISSN: </i>1549-960X (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2215499596%22">15499596 </searchLink><i>NLM ISO Abbreviation: </i>J Chem Inf Model <i>Subsets: </i>MEDLINE
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      – Type: doi
        Value: 10.1021/acs.jcim.4c00220
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      – Code: eng
        Text: English
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        StartPage: 1955
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      – TitleFull: Benchmarking Active Learning Protocols for Ligand-Binding Affinity Prediction.
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            NameFull: Gorantla R
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            – D: 25
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              Text: 2024 Mar 25
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