Discovery of novel inhibitors of HIV-1 reverse transcriptase through virtual screening of experimental and theoretical ensembles

Chemical Biology and Drug Design

Volumn 83, Issue 5, 2014, Pages 521-531

  Ivetac, Anthony ^a   Swift, Sara E ^a   Boyer, Paul L ^b   Diaz, Arturo ^c   Naughton, John ^c   Young, John A T ^c   Hughes, Stephen H ^b   Andrew McCammon, J ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b NATIONAL CANCER INSTITUTE   (United States)

^c SALK INSTITUTE FOR BIOLOGICAL STUDIES   (United States)

Author keywords

HIV; molecular dynamics; NNRTI; reverse transcriptase; virtual screening

Indexed keywords

8 C 1 TIBO; CAPRAVIRINE; DELAVIRDINE; EFAVIRENZ; EMIVIRINE; GW 678248; HYB 097; LERSIVIRINE; LOVIRIDE; MIV 150; MK 4965; N [4 CHLORO 3 (3 METHYL 2 BUTENYLOXY)PHENYL] 2 METHYL 3 FURANCARBOTHIOAMIDE; NEVIRAPINE; RDEA 806; RILPIVIRINE; RNA DIRECTED DNA POLYMERASE INHIBITOR; UNCLASSIFIED DRUG; MOLECULAR LIBRARY; REVERSE TRANSCRIPTASE, HUMAN IMMUNODEFICIENCY VIRUS 1; RNA DIRECTED DNA POLYMERASE;

ARTICLE; ASSAY; CONFORMATION; CONTROLLED STUDY; CRYSTAL STRUCTURE; DRUG SCREENING; HUMAN; HUMAN CELL; HUMAN IMMUNODEFICIENCY VIRUS INFECTION; HUMAN TISSUE; MOLECULAR DYNAMICS; NATIONAL HEALTH ORGANIZATION; PLASTICITY; PRIORITY JOURNAL; ANTAGONISTS AND INHIBITORS; BINDING SITE; CHEMISTRY; DRUG EFFECTS; ENZYMOLOGY; HEK293 CELL LINE; HUMAN IMMUNODEFICIENCY VIRUS 1; METABOLISM; MOLECULAR LIBRARY; PHARMACOLOGY; PROTEIN TERTIARY STRUCTURE; VIRUS REPLICATION;

HUMAN IMMUNODEFICIENCY VIRUS 1;

BINDING SITES; DRUG EVALUATION, PRECLINICAL; HEK293 CELLS; HIV REVERSE TRANSCRIPTASE; HIV-1; HUMANS; MOLECULAR DYNAMICS SIMULATION; PROTEIN STRUCTURE, TERTIARY; REVERSE TRANSCRIPTASE INHIBITORS; SMALL MOLECULE LIBRARIES; VIRUS REPLICATION;

EID: 84899481820     PISSN: 17470277     EISSN: 17470285     Source Type: Journal    
DOI: 10.1111/cbdd.12277     Document Type: Article

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