Inhibitor ranking through QM based chelation calculations for virtual screening of HIV-1 RNase H inhibition

PLoS ONE

Volumn 9, Issue 6, 2014, Pages

  Poongavanam, Vasanthanathan ^a   Steinmann, Casper ^a   Kongsted, Jacob ^a  

^a UNIVERSITY OF SOUTHERN DENMARK   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

ENZYME INHIBITOR; RIBONUCLEASE H; RIBONUCLEASE H INHIBITOR; UNCLASSIFIED DRUG; ANTI HUMAN IMMUNODEFICIENCY VIRUS AGENT; PROTEIN BINDING; RNA DIRECTED DNA POLYMERASE INHIBITOR;

ARTICLE; BINDING AFFINITY; CALCULATION; CHELATION; DATA BASE; DRUG SCREENING; DRUG STRUCTURE; ENERGY; ENZYME ACTIVE SITE; ENZYME INHIBITION; GEOMETRY; MOLECULAR DOCKING; PREDICTION; QUANTUM MECHANICAL CALCULATION; SCREENING; ALGORITHM; ANTAGONISTS AND INHIBITORS; BINDING SITE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; DRUG DEVELOPMENT; DRUG EFFECTS; ENZYMOLOGY; HUMAN; HUMAN IMMUNODEFICIENCY VIRUS 1; IC50; PROTEIN CONFORMATION; QUANTUM THEORY;

ALGORITHMS; ANTI-HIV AGENTS; BINDING SITES; CATALYTIC DOMAIN; COMPUTER SIMULATION; DRUG DISCOVERY; HIV-1; HUMANS; INHIBITORY CONCENTRATION 50; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PROTEIN BINDING; PROTEIN CONFORMATION; QUANTUM THEORY; REVERSE TRANSCRIPTASE INHIBITORS; RIBONUCLEASE H;

EID: 84902437056     PISSN: None     EISSN: 19326203     Source Type: Journal    
DOI: 10.1371/journal.pone.0098659     Document Type: Article

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