Hotspots API: A Python Package for the Detection of Small Molecule Binding Hotspots and Application to Structure-Based Drug Design.

Curran, Peter R; Radoux, Chris J; Smilova, Mihaela D; Sykes, Richard A; Higueruelo, Alicia P; Bradley, Anthony R; Marsden, Brian D; Spring, David R; Blundell, Tom L; Leach, Andrew R; Pitt, William R; Cole, Jason C

Curran, Peter R; Radoux, Chris J; Smilova, Mihaela D; Sykes, Richard A; Higueruelo, Alicia P; Bradley, Anthony R; Marsden, Brian D; Spring, David R; Blundell, Tom L; Leach, Andrew R; Pitt, William R; Cole, Jason C.

Affiliation

Curran PR; The Cambridge Crystallographic Data Centre (CCDC), 12 Union Road, Cambridge, CB2 1EZ, U.K.
Radoux CJ; Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, U.K.
Smilova MD; Exscientia Ltd. 36 St. Giles', Oxford, OX1 3LD, U.K.
Sykes RA; Structural Genomic Consortium (SGC), Nuffield Department of Medicine, University of Oxford, Roosevelt Drive, Headington, Oxford, OX3 7DQ, U.K.
Higueruelo AP; The Cambridge Crystallographic Data Centre (CCDC), 12 Union Road, Cambridge, CB2 1EZ, U.K.
Bradley AR; The Cambridge Crystallographic Data Centre (CCDC), 12 Union Road, Cambridge, CB2 1EZ, U.K.
Marsden BD; Exscientia Ltd. 36 St. Giles', Oxford, OX1 3LD, U.K.
Spring DR; Structural Genomic Consortium (SGC), Nuffield Department of Medicine, University of Oxford, Roosevelt Drive, Headington, Oxford, OX3 7DQ, U.K.
Blundell TL; Kennedy Institute of Rheumatology, NDORMS, University of Oxford, Headington, Oxford, OX3 7FY, U.K.
Leach AR; Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, U.K.
Pitt WR; Department of Biochemistry, University of Cambridge, 80 Tennis Court Road, Cambridge, CB2 1GA, U.K.
Cole JC; Chemogenomics Team, European Bioinformatics Institute (EMBL-EBI), Wellcome Genome Campus, Hinxton, Cambridge, CB10 1SD, U.K.

J Chem Inf Model ; 60(4): 1911-1916, 2020 04 27.

Article de En | MEDLINE | ID: mdl-32207937

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Texte intégral: 1 Collection: 01-internacional Base de données: MEDLINE Sujet principal: Logiciel / Conception de médicament Type d'étude: Diagnostic_studies / Qualitative_research Langue: En Journal: J Chem Inf Model Sujet du journal: INFORMATICA MEDICA / QUIMICA Année: 2020 Type de document: Article Pays d'affiliation: Royaume-Uni

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