Author: Márk Sándor

mcule Drug Discovery Online

May 29, 2013 - Presentation is an online, integrated drug discovery platform that offers molecular modeling tools for hit identification, hit expansion and lead optimization. The modeling tools are integra…

Virtual Fragment Docking by Glide: a Validation Study on 190 Protein-Fragment Complexes

May 11, 2010 - Publication
The docking accuracy of Glide was evaluated using 16 different docking protocols on 190 protein−fragment complexes representing 78 targets. Standard precision docking (Glide SP) based p…

GPCR fragment design: A case study of using drug discovery tools at

May 22, 2012 - Poster
G-protein-coupled receptors (GPCR) are attractive drug targets as their dysfunction can be associated with a large number of diseases. Several class “A” GPCR crystal structure…

Developing a JChem based web application for searching compounds in vendor databases

Jun 4, 2009 - Poster
Using JChem Cartridge and JChem Base functionalities a web application was developed for searching in vendor databases collected by the molecular modelling group of Gedeon Richter plc. Th…