Augmenting Structure-Based Design with Experimental Protein-Ligand Interaction Data: Molecular Recognition, Interactive Visualization, and Rescoring.

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第一作者： Andreas,Tosstorff

第一单位： Roche Pharma Research and Early Development, Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Grenzacherstrasse 124, 4070, Basel, Switzerland.

作者： Andreas,Tosstorff ^[1] ; Jason C,Cole ^[2] ; Richard,Bartelt ^[3] ; Bernd,Kuhn ^[1]

作者单位： Roche Pharma Research and Early Development, Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Grenzacherstrasse 124, 4070, Basel, Switzerland. ^[1] Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB2 1EZ, UK. ^[2] Chemical Computing Group, Kaiser-Wilhelm-Ring 11, 50672, Cologne, Germany. ^[3]

关键词 amide stacking molecular recognition protein-ligand interactions structure-based design weak hydrogen bonding

主题词药物设计(Drug Design);氢键合(Hydrogen Bonding);配体(Ligands);分子结构(Molecular Structure);蛋白质类(Proteins)

DOI 10.1002/cmdc.202100387

PMID 34342128

发布时间 2022-02-24

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