Document Detail


Protonation states and conformational ensemble in ligand-based QSAR modeling.
MedLine Citation:
PMID:  23170884     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
Drug affinity and function depend on the different protonation species (present in the biological context) that generate different conformational ensembles with different structural features and, hence, different physico-chemical properties. In the present review article these strongly interdependent structural features will be considered for their crucial role in ligand-based QSAR modeling and drug design by using quantum chemical electronic/reactivity descriptors and molecular shape description. Some selected and relevant examples illustrate the role of these molecular descriptors, computed on the bioactive protonation states and conformers, as determinant factors in mechanistic/causative QSAR analysis.
Authors:
Pier G De Benedetti
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-11-20
Journal Detail:
Title:  Current pharmaceutical design     Volume:  -     ISSN:  1873-4286     ISO Abbreviation:  Curr. Pharm. Des.     Publication Date:  2012 Nov 
Date Detail:
Created Date:  2012-11-22     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9602487     Medline TA:  Curr Pharm Des     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Affiliation:
Department of Life Sciences, via Campi 183, 41125 Modena, Italy. deben@unimore.it.
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