LigQ: An open-access protein & ligand structural similarity based tool for the enrichment of Virtual Screening compound sets

poster · 8 months ago
by Leandro G. Radusky, Javier Luque, Xavier Barril, Marcelo A. Marti, Adrian G. Turjanski (University of Barcelona University of Barcelona, University of Buenos Aires University of Buenos Aires)
Calculator Plugins (logP logD pKa etc...)

The discovery of small molecules with biological activity, is of great interest for the development of therapeutic agents. One problem is how to narrow the search of possibly active compounds from large ligand databases. In this work we developed a bioinformatic pipeline which involves all steps from protein structure determination to ligand docking of the selected compounds against the protein target.

Download poster