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A Small Step Toward Generalizability: Training a Machine Learning Scoring Function for Structure-Based Virtual Screening.
Scantlebury, Jack; Vost, Lucy; Carbery, Anna; Hadfield, Thomas E; Turnbull, Oliver M; Brown, Nathan; Chenthamarakshan, Vijil; Das, Payel; Grosjean, Harold; von Delft, Frank; Deane, Charlotte M.
Affiliation
  • Scantlebury J; Department of Statistics, University of Oxford, Oxford OX1 2JD, United Kingdom.
  • Vost L; Department of Statistics, University of Oxford, Oxford OX1 2JD, United Kingdom.
  • Carbery A; Department of Statistics, University of Oxford, Oxford OX1 2JD, United Kingdom.
  • Hadfield TE; Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot OX11 0DE, United Kingdom.
  • Turnbull OM; Department of Statistics, University of Oxford, Oxford OX1 2JD, United Kingdom.
  • Brown N; Department of Statistics, University of Oxford, Oxford OX1 2JD, United Kingdom.
  • Chenthamarakshan V; BenevolentAI, London W1T 5HD, United Kingdom.
  • Das P; IBM Thomas J. Watson Research Center, Yorktown Heights, New York 10598, United States.
  • Grosjean H; IBM Thomas J. Watson Research Center, Yorktown Heights, New York 10598, United States.
  • von Delft F; Structural Genomics Consortium, University of Oxford, Oxford OX3 7DQ, United Kingdom.
  • Deane CM; Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot OX11 0DE, United Kingdom.
J Chem Inf Model ; 63(10): 2960-2974, 2023 05 22.
Article in En | MEDLINE | ID: mdl-37166179
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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Proteins / Machine Learning Type of study: Diagnostic_studies / Prognostic_studies / Screening_studies Language: En Journal: J Chem Inf Model Journal subject: INFORMATICA MEDICA / QUIMICA Year: 2023 Document type: Article Affiliation country:
Fulltext
Add to My VHL
Print
XML
PubMed Links
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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Proteins / Machine Learning Type of study: Diagnostic_studies / Prognostic_studies / Screening_studies Language: En Journal: J Chem Inf Model Journal subject: INFORMATICA MEDICA / QUIMICA Year: 2023 Document type: Article Affiliation country: