Computational approaches for fragment optimization

Current Computer-Aided Drug Design

Volumn 3, Issue 1, 2007, Pages 69-83

  Vangrevelinghe, Eric ^a   Rüdisser, Simon ^a  

^a NOVARTIS PHARMA AG   (Switzerland)

Author keywords

Combinatorial docking; De novo design; Fragment optimization; Hit to lead optimization; Structure based drug design

Indexed keywords

LIGANDS; MOLECULAR MASS; STRUCTURAL OPTIMIZATION;

COMBINATORIAL DOCKING; COMPUTATIONAL APPROACH; DE NOVO DESIGN; FRAGMENT OPTIMIZATION; FRAGMENT-BASED SCREENINGS; HIT TO LEAD OPTIMIZATION; INTERACTIVE OPTIMIZATION; LEAD OPTIMIZATION; OPTIMISATIONS; STRUCTURE BASED DRUG DESIGNS;

COMPUTATIONAL METHODS;

2 AMINO 3 BENZYLOXYPYRIDINE DERIVATIVE; 3,5 DIAMINOPHTHALHYDRAZIDE; 4 AMINOBENZAMIDINE; 4 AMINOPHTHALHYDRAZIDE; AMINE; BLOOD CLOTTING FACTOR 10A INHIBITOR; CARBOXYLIC ACID DERIVATIVE; CATHEPSIN D INHIBITOR; CYCLIN DEPENDENT KINASE 4; CYCLIN DEPENDENT KINASE INHIBITOR; CYSTEINE PROTEINASE INHIBITOR; FATTY ACID BINDING PROTEIN; FATTY ACID BINDING PROTEIN 4; GLYCOSYLTRANSFERASE INHIBITOR; HYDRAZIDE DERIVATIVE; ISOCYANIC ACID DERIVATIVE; MITOGEN ACTIVATED PROTEIN KINASE P38 INHIBITOR; PHOSPHODIESTERASE INHIBITOR; PLASMEPSIN INHIBITOR; PLASMINOGEN ACTIVATOR INHIBITOR; PROTEIN BCL X; PROTEIN INHIBITOR; THROMBIN INHIBITOR; UNCLASSIFIED DRUG;

BINDING AFFINITY; COMPUTER AIDED DESIGN; COMPUTER MODEL; COMPUTER PROGRAM; DRUG ABSORPTION; DRUG ACTIVITY; DRUG DESIGN; DRUG DISTRIBUTION; DRUG EXCRETION; DRUG METABOLISM; DRUG RESEARCH; DRUG SCREENING; DRUG STRUCTURE; HIGH THROUGHPUT SCREENING; LIGAND BINDING; MOLECULAR WEIGHT; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PROCESS OPTIMIZATION; PROTEIN STRUCTURE; REVIEW; SCORING SYSTEM; SENSITIVITY ANALYSIS; STRUCTURE ACTIVITY RELATION; TOXICITY TESTING; X RAY CRYSTALLOGRAPHY;

EID: 33947177029     PISSN: 15734099     EISSN: None     Source Type: Journal    
DOI: 10.2174/157340907780058781     Document Type: Review

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