Discovery of small molecule inhibitors of ubiquitin-like poxvirus proteinase I7L using homology modeling and covalent docking approaches

Journal of Computer-Aided Molecular Design

Volumn 21, Issue 10-11, 2007, Pages 549-558

  Katritch, Vsevolod ^b   Byrd, Chelsea M ^a   Tseitin, Vladimir ^a   Dai, Dongcheng ^a   Raush, Eugene ^b   Totrov, Maxim ^b   Abagyan, Ruben ^c   Jordan, Robert ^a   Hruby, Dennis E ^a  

^a SIGA Technologies Incorporated   (United States)

^b MOLSOFT LLC   (United States)

^c SCRIPPS RESEARCH INSTITUTE   (United States)

Author keywords

Binding pocket; Covalent docking; Homology modeling; Ketone inhibitors; Smallpox; Viral protease; Virtual ligand screening; VLS

Indexed keywords

BINDING ENERGY; BINDING SITES; LIGANDS; VIRUSES;

BINDING POCKETS; COVALENT DOCKING; HOMOLOGY MODELING; KETONE INHIBITOR; SMALLPOX; UBIQUITIN-LIKE; VIRAL PROTEASE; VIRTUAL LIGAND SCREENING; VLS; X-RAY STRUCTURE;

KETONES;

ALDEHYDE; KETONE; PROTEINASE INHIBITOR; UBIQUITIN LIKE POXVIRUS PROTEINASE 17L; UNCLASSIFIED DRUG; VIRUS PROTEIN;

ARTICLE; BINDING SITE; BIOASSAY; COMPUTER AIDED DESIGN; COMPUTER MODEL; CONTROLLED STUDY; DRUG DESIGN; DRUG STRUCTURE; LIGAND BINDING; MOLECULAR DOCKING; NONHUMAN; POXVIRUS; PRIORITY JOURNAL; PROCESS OPTIMIZATION; PROTEIN CONFORMATION; PROTEIN FUNCTION; PROTEIN STRUCTURE; SEQUENCE HOMOLOGY; VALIDATION PROCESS;

EID: 36949007602     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-007-9138-7     Document Type: Article

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