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Alexandre Varnek
Researcher at University of Strasbourg
Publications - 236
Citations - 8401
Alexandre Varnek is an academic researcher from University of Strasbourg. The author has contributed to research in topics: Quantitative structure–activity relationship & Computer science. The author has an hindex of 38, co-authored 218 publications receiving 6647 citations. Previous affiliations of Alexandre Varnek include Kazan Federal University & University of North Carolina at Chapel Hill.
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Journal ArticleDOI
QSAR Modeling: Where have you been? Where are you going to?
Artem Cherkasov,Eugene N. Muratov,Eugene N. Muratov,Denis Fourches,Alexandre Varnek,Igor I. Baskin,Mark T. D. Cronin,John C. Dearden,Paola Gramatica,Yvonne C. Martin,Roberto Todeschini,Viviana Consonni,Victor E. Kuz’min,Richard D. Cramer,Romualdo Benigni,Chihae Yang,James F. Rathman,Lothar Terfloth,Johann Gasteiger,Ann M. Richard,Alexander Tropsha +20 more
TL;DR: In this paper, the authors provide guidelines for QSAR development, validation, and application, which are summarized in best practices for building rigorously validated and externally predictive quantitative structure-activity relationship models.
Journal ArticleDOI
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information
Iurii Sushko,Sergii Novotarskyi,Robert Körner,Anil Kumar Pandey,Matthias Rupp,Wolfram Teetz,Stefan Brandmaier,Ahmed Abdelaziz,Volodymyr V. Prokopenko,Vsevolod Yu. Tanchuk,Roberto Todeschini,Alexandre Varnek,Gilles Marcou,Peter Ertl,Vladimir Potemkin,Maria Grishina,Johann Gasteiger,Christof H. Schwab,Igor I. Baskin,Vladimir A. Palyulin,Eugene V. Radchenko,William J. Welsh,Vladyslav Kholodovych,Dmitriy Chekmarev,Artem Cherkasov,João Aires-de-Sousa,Qingyou Zhang,Andreas Bender,Florian Nigsch,Luc Patiny,Antony J. Williams,Valery Tkachenko,Igor V. Tetko +32 more
TL;DR: The Online Chemical Modeling Environment is a web-based platform that aims to automate and simplify the typical steps required for QSAR modeling and to invite the original authors to contribute their results, make them publicly available, share them with other users and to become members of the growing research community.
Journal ArticleDOI
QSAR without borders
Eugene N. Muratov,Eugene N. Muratov,Jürgen Bajorath,Robert P. Sheridan,Igor V. Tetko,Dmitry Filimonov,Vladimir Poroikov,Tudor I. Oprea,Tudor I. Oprea,Tudor I. Oprea,Igor I. Baskin,Igor I. Baskin,Alexandre Varnek,Adrian E. Roitberg,Olexandr Isayev,Stefano Curtalolo,Denis Fourches,Yoram Cohen,Alán Aspuru-Guzik,David A. Winkler,Dimitris K. Agrafiotis,Artem Cherkasov,Alexander Tropsha +22 more
TL;DR: This Perspective summarizes recent technological advances in QSAR modeling but it also highlights the applicability of algorithms, modeling methods, and validation practices developed inQSAR to a wide range of research areas outside of traditional QSar boundaries including synthesis planning, nanotechnology, materials science, biomaterials, and clinical informatics.
Journal ArticleDOI
Estimation of the size of drug-like chemical space based on GDB-17 data
TL;DR: The goal of this paper is to estimate the number of realistic drug-like molecules which could ever be synthesized, using results of constrained graphs enumeration by Reymond to establish a correlation between theNumber of generated structures (M) and thenumber of heavy atoms (N).
Journal ArticleDOI
Critical Assessment of QSAR Models of Environmental Toxicity against Tetrahymena pyriformis: Focusing on Applicability Domain and Overfitting by Variable Selection
Igor V. Tetko,Iurii Sushko,Anil Kumar Pandey,Hao Zhu,Alexander Tropsha,Ester Papa,Tomas Öberg,Roberto Todeschini,Denis Fourches,Alexandre Varnek +9 more
TL;DR: It is shown that incorrect validation of a model may result in the wrong estimation of its performance and suggested how this problem could be circumvented and the distance to model metric could also be used to augment mechanistic QSAR models by estimating their prediction errors.