26/5/2010

Commercial release of Pentacle, an advanced tool for 3D QSAR and Virtual screening developed at GRIB

Molecular Discovery Ltd., one of the world leader companies in chemoinformatics and services for the pharmaceutical industry has launched to the market the software Pentacle, developed at the Computer of Assisted Drug Design (CADD) laboratory by Ángel Durán and Manuel Pastor.
Pentacle is an advanced software tool for obtaining alignment-independent molecular descriptors, containing all the tools required for building 3D quantitative structure-activity relationships and carrying out virtual screening applications. This tool has been developed in collaboration with diverse private and academic institutions and implements a second generation of the GRid Independent Descriptors, with many advantages with respect to the pioneering ALMOND software. More information can be found at the CADD laboratory and Molecular Discovery web pages.
Article reference: Duran, A.; Zamora, I; Pastor, M. Suitability of GRIND-Based Principal Properties for the Description of Molecular Similarity and Ligand-Based Virtual Screening. J. Chem. Inf. Model. 2009, 49 (9), 2129-2138.