Author: Dragos Horvath


The ScreenDB Virtual Screening Platform - Latest News

May 23, 2012 - Presentation
A radical restructuration of our ChemAxon-powered virtual screening web server is ongoing: adoption of new standardization rules, inclusion of various ISIDA property-labeled (thus implici…

Interactive structure standardization

May 18, 2011 - Presentation
We have recently developed a modeler-friendly interactive tool for compound standardization prior to structure-property relationship modeling, including the possibility to evaluate severa…

Dealing with 'exotic' similarity metrics - live on the Web

May 29, 2013 - Presentation
The latest developments of our ChemAxon-powered similarity-driven virtual screening servers included implementation of both classical and ‘exotic’ similarity search metrics, n…

Pharmacophore and physico-chemical property-colored fragmental descriptors 

May 20, 2010 - Presentation
Both fragment counts and pharmacophore pattern fingerprints are classical, well-established molecular descriptors, thought to be complementary. The former provide a molecular skeleton-dep…

Fuzzy Tricentric Pharmacophore Fingerprints. 2. Application of Topological Fuzzy Pharmacophore Triplets in Quantitative Structure? Activity Relationships

Jul 2, 2008 - Publication
Topological fuzzy pharmacophore triplets (2D-FPT), using the number of interposed bonds to measure separation between the atoms representing pharmacophore types, were employed to establis…

Fuzzy tricentric pharmacophore fingerprints. 1. Topological fuzzy pharmacophore triplets and adapted molecular similarity scoring schemes

Oct 21, 2006 - Publication
This paper introduces a novel molecular description – topological (2D) fuzzy pharmacophore triplets, 2D-FPT – using the number of interposed bonds as the measure of separation…

pH-dependent Topological Fuzzy Pharmacophore Triplets

Jun 8, 2006 - Presentation
This presentation introduces a novel tricentric pharmacophore descriptor – topological (2D) Fuzzy Pharmacophore Triplets, 2D-FPT, featuring several key improvements with respect to stat…

VSEngine - Similarity & Property prediction based Virtual Screening Web Services

May 8, 2008 - Presentation
Academic scientists from the chemoinformatics group of Prof. Varnek (Laboratoire d’Infochimie, UMR 7177 – Université Louis Pasteur, Strasbourg) have developed over time vario…

Docking@Grid-A Web Portal for Massively Parallel Flexible Docking, using the ChemAxon Toolkit

Jun 14, 2007 - Presentation
Within the framework of an ongoing, ANR (Agence Nationale de le Recherche) – funded project aimed at developing innovative flexible docking algorithms based on massively distributed GRI…

Stochastic versus Stepwise Strategies for Quantitative Structure-Activity Relationship GenerationHow Much Effort May the Mining for Successful QSAR Models Take?†

May 5, 2007 - Publication
Descriptor selection in QSAR typically relies on a set of upfront working hypotheses in order to boil down the initial descriptor set to a tractable size. Stepwise regression, computation…

Predicting the Predictability: A Unified Approach to the Applicability Domain Problem of QSAR Models

Jun 16, 2009 - Publication
The present work proposes a unified conceptual framework to describe and quantify the important issue of the Applicability Domains (AD) of Quantitative Structure-Activity Relationships (Q…