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Current Pharmaceutical Design


ISSN (Print): 1381-6128
ISSN (Online): 1873-4286

Protonation States and Conformational Ensemble in Ligand-based QSAR Modeling

Author(s): Pier G. De Benedetti

Volume 19, Issue 23, 2013

Page: [4323 - 4329] Pages: 7

DOI: 10.2174/1381612811319230014

Price: $65


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.

Keywords: Quantum chemical descriptors, molecular size-shape, causative QSAR.

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