Automated molecule editing in molecular design

Journal of Computer-Aided Molecular Design

Volumn 27, Issue 8, 2013, Pages 655-664

  Kenny, Peter W ^a   Montanari, Carlos A ^a   Prokopczyk, Igor M ^a   Sala, Fernanda A ^a   Sartori, Geraldo Rodrigues ^a  

^a UNIVERSITY OF SÃO PAULO   (Brazil)

Author keywords

Ionization; Matched molecular pair; Molecule editor; SMIRKS; Structure standardization; Tautomer

Indexed keywords

AUTOMATION; IONIZATION; MOLECULES;

3D STRUCTURE; IONIZATION STATE; MATCHED MOLECULAR PAIR; MOLECULAR DESIGN; MOLECULAR PAIRS; MOLECULE EDITORS; SMIRKS; STRUCTURE STANDARDIZATION; TAUTOMER; TAUTOMERICS;

STANDARDIZATION;

1,3,4 OXADIAZOLE DERIVATIVE; CRUZIPAIN; CYSTEINE PROTEINASE INHIBITOR; PIPERAZINE DERIVATIVE; PYRAZOLE DERIVATIVE;

AUTOMATION; COMPUTER AIDED DESIGN; COMPUTER PROGRAM; COVALENT BOND; DRUG DESIGN; DRUG STRUCTURE; IONIZATION; LIGAND BINDING; MOLECULAR DOCKING; MOLECULAR MODEL; PRIORITY JOURNAL; PROTON TRANSPORT; REVIEW; STANDARDIZATION; STRUCTURE ACTIVITY RELATION; TAUTOMER;

BINDING SITES; COMPUTER-AIDED DESIGN; ISOMERISM; LIGANDS; MOLECULAR CONFORMATION; MOLECULAR DOCKING SIMULATION; PROTEINS;

EID: 84884676014     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-013-9676-0     Document Type: Review

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