Author: Gilles Marcou

dragos

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…

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…

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…

Hot-Spots-Guided Receptor-Based Pharmacophores (HS-Pharm): A Knowledge-Based Approach to Identify Ligand-Anchoring Atoms in Protein Cavities and Prioritize Structure-Based Pharmacophores

Jun 21, 2008 - Publication
The design of biologically active compounds from ligand-free protein structures using a structure-based approach is still a major challenge. In this paper, we present a fast knowledge-bas…
muller

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 …