Galapagos’ “Turtle”: A Pipeline Pilot-Based Set of Tools for Rapid Analyse of HTS Data by Chemists

Nicloas Triballeau, Galapogos, Scientist - Discovery Informatics Group

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Launch presentation

About the speaker

Since 2007, Dr Nicolas Triballeau has been in charge of the implementation of tools to support decision making in the drug discovery process as well as several modelling projects at Galápagos. Previously, he worked for four years at Accelrys, one of the world leaders in software for material and life sciences research. Nicolas is chemical engineer (ENSCP in Paris, 1999) and holds two doctorates, a PharmD and a PhD, the first dedicated to in silico assays and the second to the discovery of novel family 3 GPCR agonists. Nicolas has written several papers on the application of ROC curves to the drug discovery area and to virtual screening in particular.

Abstract

Twenty years after the development of the first high-throughput screening (HTS) technologies, this hit identification approach has become an industry standard. And yet the analysis of the hundreds of thousands of data points subsequently generated remains a challenging issue. Indeed, the perceived activity at a single concentration is far from sufficient to decide which individual compounds should be pursued further.

Part of the challenge is the identification of the chemical series in order to determine the presence of a clearer SAR. In this presentation, a straightforward algorithm that automatically perceives scaffolds and facilitates defining chemical series will be shown.

Another issue is the assessment of compounds and compound series in terms of the multiple properties that characterize them, such as activity, selectivity, solubility, in silico ADMET, IP coverage, etc. Here a data visualization tool that allows for multidimensional analysis in the blink of an eye will be presented.

Launch presentation