Ligand design by a combinatorial approach based on modeling and experiment: Application to HLA-DR4

Journal of Computer-Aided Molecular Design

Volumn 21, Issue 7, 2007, Pages 395-418

  Evensen, Erik ^a,b,c   Joseph McCarthy, Diane ^b,d   Weiss, Gregory A ^b,e   Schreiber, Stuart L ^a,f   Karplus, Martin ^a,g  

^a HARVARD UNIVERSITY   (United States)

^b HARVARD UNIVERSITY   (United States)

^c Sunesis Pharmaceuticals Inc   (United States)

^d PFIZER INC   (United States)

^e UNIVERSITY OF CALIFORNIA   (United States)

^f HOWARD HUGHES MEDICAL INSTITUTE   (United States)

^g UNIVERSITÉ LOUIS PASTEUR   (France)

Author keywords

Active site map; Combinatorial library; Fragment docking; MCSS; Structure based drug design

Indexed keywords

CHELATION; COMPLEXATION; COMPUTATIONAL METHODS; LEAD COMPOUNDS; LIGANDS; MOLECULES; STRUCTURAL DESIGN;

ACTIVE SITE; ACTIVE SITE MAP; CHEMICAL SPACE; COMBINATORIAL LIBRARY; FRAGMENT DOCKING; LIGAND DESIGN; MULTIPLE COPY SIMULTANEOUS SEARCH; SITE MAP; STRUCTURE BASED DRUG DESIGNS; TARGET MOLECULE;

PEPTIDES;

HLA DR4 ANTIGEN; MAJOR HISTOCOMPATIBILITY ANTIGEN CLASS 2;

ARTICLE; CHEMICAL STRUCTURE; CLUSTER ANALYSIS; COMBINATORIAL CHEMISTRY; COMBINATORIAL LIBRARY; COMPLEX FORMATION; COMPUTER AIDED DESIGN; COMPUTER ANALYSIS; DRUG BINDING; DRUG DESIGN; DRUG SCREENING; DRUG SYNTHESIS; LIGAND BINDING; MOLECULAR DOCKING; PRIORITY JOURNAL; PROTEIN BINDING; STRUCTURE ANALYSIS;

EID: 34547582297     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-007-9119-x     Document Type: Article

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