Protonation States and Conformational Ensemble in Ligand-based QSAR Modeling

Title:Protonation States and Conformational Ensemble in Ligand-based QSAR Modeling

Volume: 19 Issue: 23

Author(s): Pier G. De Benedetti

Affiliation:

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

Abstract: 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.

Cite this article as:

Benedetti Pier G. De, Protonation States and Conformational Ensemble in Ligand-based QSAR Modeling, Current Pharmaceutical Design 2013; 19 (23) . https://dx.doi.org/10.2174/1381612811319230014