Ultra-large library docking for discovering new chemotypes

Nature

Volumn 566, Issue 7743, 2019, Pages 224-229

  Lyu, Jiankun ^a,b   Wang, Sheng ^c,d   Balius, Trent E ^a   Singh, Isha ^a   Levit, Anat ^a   Moroz, Yurii S ^e,f   O’Meara, Matthew J ^a   Che, Tao ^d   Algaa, Enkhjargal ^a   Tolmachova, Kateryna ^g   Tolmachev, Andrey A ^g   Shoichet, Brian K ^a   Roth, Bryan L ^d,h   Irwin, John J ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b EAST CHINA UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^c INSTITUTE OF BIOCHEMISTRY AND CELL BIOLOGY   (China)

^d UNIVERSITY OF NORTH CAROLINA SCHOOL OF MEDICINE   (United States)

^e TARAS SHEVCHENKO NATIONAL UNIVERSITY OF KYIV   (Ukraine)

^f Chemspace   (Latvia)

^g ENAMINE LTD   (Ukraine)

^h University of North Carolina   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BETA LACTAMASE AMPC; CHEMICAL COMPOUND; DOPAMINE 4 RECEPTOR; HYDROLASE INHIBITOR; AMPC BETA-LACTAMASES; BACTERIAL PROTEIN; BETA LACTAMASE; BETA LACTAMASE INHIBITOR; DOPAMINE RECEPTOR STIMULATING AGENT; LIGAND;

ARTICLE; CHEMICAL ANALYSIS; CHEMICAL INTERACTION; CHEMICAL REACTION; CHEMICAL STRUCTURE; CRYSTAL STRUCTURE; MAN MACHINE INTERACTION; MOLECULAR DOCKING; MOLECULAR LIBRARY; PREDICTION; PRIORITY JOURNAL; SYNTHESIS; AGONISTS; ANTAGONISTS AND INHIBITORS; CHEMISTRY; HUMAN; ISOLATION AND PURIFICATION; MACHINE LEARNING; METABOLISM; OBSERVATION; PROCEDURES; X RAY CRYSTALLOGRAPHY;

BACTERIAL PROTEINS; BETA-LACTAMASE INHIBITORS; BETA-LACTAMASES; CRYSTALLOGRAPHY, X-RAY; DOPAMINE AGONISTS; HUMANS; LIGANDS; MACHINE LEARNING; MOLECULAR DOCKING SIMULATION; OBSERVATION; RECEPTORS, DOPAMINE D4; SMALL MOLECULE LIBRARIES;

EID: 85061292708     PISSN: 00280836     EISSN: 14764687     Source Type: Journal    
DOI: 10.1038/s41586-019-0917-9     Document Type: Article

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