Author: Alexandre Varnek


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…

Towards an expert system for predicting reaction conditions: the Michael reaction case

May 20, 2015 - Presentation
A generic chemical transformation may often be achieved under various synthetic conditions. However, for any specific reagents, only one or a few amongst the reported synthetic protocols …

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…

Inductive Transfer of Knowledge: Application of Multi-Task Learning and Feature Net Approaches to Model Tissue-Air Partition Coefficients

Jan 6, 2009 - Publication
Two inductive knowledge transfer approaches – multitask learning (MTL) and Feature Net (FN) – have been used to build predictive neural networks (ASNN) and PLS models for 11 t…

Predictive models to detect incorrect atom-atom mapping of reactions using condensed graph of reactions

May 18, 2011 - Poster
Atom-Atom Mapping of chemical reactions represents a difficult task, because it should be related on the knowledge of the reaction mechanism. In fact, there exists no algorithm providing …