Prioritizing Small Sets of Molecules for Synthesis through in-silico Tools: A Comparison of Common Ranking Methods.

Breznik, Marko; Ge, Yunhui; Bluck, Joseph P; Briem, Hans; Hahn, David F; Christ, Clara D; Mortier, Jérémie; Mobley, David L; Meier, Katharina

Breznik, Marko; Ge, Yunhui; Bluck, Joseph P; Briem, Hans; Hahn, David F; Christ, Clara D; Mortier, Jérémie; Mobley, David L; Meier, Katharina.

Affiliation

Breznik M; Computational Molecular Design Pharmaceuticals, R&D, Bayer AG, 13342, Berlin, Germany.
Ge Y; Department of Pharmaceutical Sciences, University of California, Irvine, CA 92697, USA.
Bluck JP; Computational Molecular Design Pharmaceuticals, R&D, Bayer AG, 13342, Berlin, Germany.
Briem H; Computational Molecular Design Pharmaceuticals, R&D, Bayer AG, 13342, Berlin, Germany.
Hahn DF; Computational Chemistry, Janssen Research & Development, Beerse, 2340, Belgium.
Christ CD; Molecular Design Pharmaceuticals, R&D, Bayer AG, 13342, Berlin, Germany.
Mortier J; Computational Molecular Design Pharmaceuticals, R&D, Bayer AG, 13342, Berlin, Germany.
Mobley DL; Department of Pharmaceutical Sciences, University of California, Irvine, CA 92697, USA.
Meier K; Department of Chemistry, University of California, Irvine, CA 92697, USA.

ChemMedChem ; 18(1): e202200425, 2023 01 03.

Article de En | MEDLINE | ID: mdl-36240514

Sujet(s)
Mots clés

FEP; MMGBSA; docking; drug design; molecular modelling

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Texte intégral: 1 Collection: 01-internacional Base de données: MEDLINE Sujet principal: Algorithmes / Protéines Type d'étude: Prognostic_studies Langue: En Journal: ChemMedChem Sujet du journal: FARMACOLOGIA / QUIMICA Année: 2023 Type de document: Article Pays d'affiliation: Allemagne Pays de publication: Allemagne

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