Author: Dragos Horvath


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…

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…

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…

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…

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…

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…