作者
Tiziana Ginex, Jordi Muñoz‐Muriedas, Enric Herrero, Enric Gibert, Pietro Cozzini, F Javier Luque
发表日期
2016/5/15
期刊
Journal of Computational Chemistry
卷号
37
期号
13
页码范围
1147-1162
简介
Since the development of structure–activity relationships about 50 years ago, 3D‐QSAR methods belong to the most refined ligand‐based in silico techniques for prediction of biological data using physicochemical molecular fields. In this scenario, this study reports the development and validation of quantum mechanical (QM)‐based hydrophobic descriptors derived from the parametrized MST continuum solvation model to be used in 3D‐QSAR studies within the framework of the Hydrophobic Pharmacophore (HyPhar) method. To this end, five sets of compounds reported in the literature (dopamine D2/D4 antagonists, antifungal 2‐aryl‐4‐chromanones, and inhibitors of GSK‐3, cruzain and thermolysin) have been revisited. The results derived from the QM/MST‐based hydrophobic descriptors have been compared with previous CoMFA and CoMSIA studies, and examined in light of the available X‐ray …
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T Ginex, J Muñoz‐Muriedas, E Herrero, E Gibert… - Journal of Computational Chemistry, 2016