Second-generation de novo design: A view from a medicinal chemist perspective

Journal of Computer-Aided Molecular Design

Volumn 23, Issue 8, 2009, Pages 593-602

  Zaliani, Andrea ^a,b   Boda, Krisztina ^c   Seidel, Thomas ^c   Herwig, Achim ^c   Schwab, Christof H ^d   Gasteiger, Johann ^c,d   Claußen, Holger ^e   Lemmen, Christian ^e   Degen, Jörg ^a   Pärn, Juri ^a   Rarey, Matthias ^a  

^a UNIVERSITY OF HAMBURG   (Germany)

^b Nycomed   (Germany)

^c UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

^d Molecular Networks GmbH   (Germany)

^e BioSolveIT GmbH   (Germany)

Author keywords

Feature Trees; FlexNovo; Fragment space; FragView; NovoBench; Structure based de novo design; SYLVIA; Synthetic accessibility; Validation study

Indexed keywords

COMPLEXATION; SEARCH ENGINES;

DE NOVO DESIGN; FEATURE TREE; FLEXNOVO; FRAGMENT SPACE; FRAGVIEW; NOVOBENCH; STRUCTURE-BASED; STRUCTURE-BASED DE NOVO DESIGN; SYLVIA; SYNTHETIC ACCESSIBILITY; VALIDATION STUDY;

LIGANDS;

4 (1,2 DIPHENYL 1 BUTENYL)CINNAMIC ACID; BETA SECRETASE; BETA SECRETASE INHIBITOR; CHECKPOINT KINASE 1; ESTROGEN RECEPTOR; PEPTIDOMIMETIC AGENT; PHOSPHODIESTERASE; PROTEIN KINASE; PROTEIN KINASE INHIBITOR;

ARTICLE; BINDING AFFINITY; BINDING SITE; COMPUTER AIDED DESIGN; COMPUTER PROGRAM; CONTROLLED STUDY; DRUG DESIGN; DRUG SCREENING; DRUG STRUCTURE; HYDROGEN BOND; LIGAND BINDING; MATHEMATICAL COMPUTING; MOLECULAR DOCKING; PHYSICAL CHEMISTRY; PRIORITY JOURNAL; PROTEIN BINDING;

ALGORITHMS; COMPUTER-AIDED DESIGN; DRUG DESIGN; HUMANS; LIGANDS; MOLECULAR CONFORMATION; PROTEIN BINDING; PROTEINS; SMALL MOLECULE LIBRARIES; SOFTWARE;

EID: 67650945012     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-009-9291-2     Document Type: Article

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