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List of Participants
Progress in rational design of therapeutically interesting compounds
StructureActivity Relationships and Molecular Design
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3D-QSAR active site agonists Alfred Benzon Symposium algorithm alignment amino acid analysis antagonists approach atoms bioactive Biol Bohacek calculated cell chain Chem Chem Soc chemical chemistry-space chemists combinatorial chemistry complex compounds computational computational chemistry conformational energy correlation crystal structure crystallographic cyclic urea database DESIGN IN DRUG distance diversity drug design drug discovery electrostatic enzyme experimental flexible force field free energy function G protein-coupled receptors Goodford grid points GrowMol heme Hruby HSV1 TK hydrogen bond hydrophobic interactions Jorgensen kcal/mol Klebe McCammon methods metrics minireceptor molecular dynamics molecular modeling Murcko novel optimization orientation Pearlman peptide peptidomimetic pharmaceutical pharmacophore position potential Povl Krogsgaard-Larsen predict Probe problem properties QSAR RATIONAL MOLECULAR DESIGN receptor region residues rhodopsin screening selection sequence side-chain similar simulations solvent space standard CoMFA steric structure-based studies subset substrate synthesis target taxol thermolysin Tommy Liljefors UniSurCoMFA water molecules X-ray structures