6th Joint Sheffield Conference on Chemoinformatics

In this topical collection (7 articles)

1. Software

   The good, the bad and the dubious: VHELIBS, a validation helper for ligands and binding sites

   Adrià Cereto-Massagué, María José Ojeda, Robbie P Joosten… Article:36

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2. Research article

   Using beta binomials to estimate classification uncertainty for ensemble models

   Robert D Clark, Wenkel Liang, Adam C Lee, Michael S Lawless… Article:34

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3. Research article

   Self organising hypothesis networks: a new approach for representing and structuring SAR knowledge

   Thierry Hanser, Chris Barber, Edward Rosser… Article:21

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4. Research article

   Protoss: a holistic approach to predict tautomers and protonation states in protein-ligand complexes

   Stefan Bietz, Sascha Urbaczek, Benjamin Schulz… Article:12

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5. Methodology

   Cross-validation pitfalls when selecting and assessing regression and classification models

   Damjan Krstajic, Ljubomir J Buturovic, David E Leahy… Article:10

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6. Research article

   Feature combination networks for the interpretation of statistical machine learning models: application to Ames mutagenicity

   Samuel J Webb, Thierry Hanser, Brendan Howlin, Paul Krause… Article:8

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7. Research article

   The use of 2D fingerprint methods to support the assessment of structural similarity in orphan drug legislation

   Pedro Franco, Nuria Porta, John D Holliday, Peter Willett Article:5

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