PharmQSAR

High-quality 3D QSAR tool

Get insights of which areas are relevant to the activity of your compounds in a given receptor and generate visual representations of relevant interactions.

PharmQSAR is a 3D Quantitative Structure-Activity Relationship (QSAR) tool able to combine multiple fields of interaction in order to perform CoMFA/CoMSIA studies.

Speed-up your lead discovery and lead optimization with fast activity prediction of compounds. PharmQSAR generates high precision projections of the fields of interaction and generates a model that predicts the activity of your compounds.

Understand visually which areas of the compound are relevant to the binding activity thanks to the ability of PharmQSAR to generate isocontours of the generated activity model.

Using PharmQSAR you will be able to understand which interactions are relevant for the activity of your compound and predict the activity of the modifications you propose, saving you time and money in latter stages of the project.

Contact us for a free demo!
pharmqsar
Isocontour maps of relevant interaction areas generated with PharmQSAR in the PDB 3I06 receptor

Publications

T. Ginex, J. Munoz-Muriedas, E. Herrero, E. Gibert, P. Cozzini, F. J. Luque. "Development and Validation of Hydrophobic Molecular Fields Derived from the Quantum Mechanical
IEF/PCM-MST Solvation Models in 3D-QSAR". Journal Computational Chemistry. 2016, DOI: 10.1002/jcc.24305

T. Ginex, J. Munoz-Muriedas, E. Herrero, E. Gibert, P. Cozzini, F. J. Luque.  "Application of the Quantum Mechanical IEF/PCM-MST Hydrophobic Descriptors to Selectivity in Ligand Binding".  Journal of Molecular Modeling. 2016, DOI: 10.1007/s00894-016-2991-3