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Alexandre Varnek
Alexandre Varnek
Professor of Chemistry, University of Strasbourg
在 unistra.fr 的電子郵件地址已通過驗證
標題
引用次數
引用次數
年份
QSAR modeling: where have you been? Where are you going to?
A Cherkasov, EN Muratov, D Fourches, A Varnek, II Baskin, M Cronin, ...
Journal of medicinal chemistry 57 (12), 4977-5010, 2014
20382014
QSAR without borders
EN Muratov, J Bajorath, RP Sheridan, IV Tetko, D Filimonov, V Poroikov, ...
Chemical Society Reviews 49 (11), 3525-3564, 2020
7202020
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information
I Sushko, S Novotarskyi, R Körner, AK Pandey, M Rupp, W Teetz, ...
Journal of computer-aided molecular design 25, 533-554, 2011
6512011
Estimation of the size of drug-like chemical space based on GDB-17 data
PG Polishchuk, TI Madzhidov, A Varnek
Journal of computer-aided molecular design 27, 675-679, 2013
6362013
Critical Assessment of QSAR Models of Environmental Toxicity against Tetrahymena pyriformis: Focusing on Applicability Domain and Overfitting by Variable …
IV Tetko, I Sushko, AK Pandey, H Zhu, A Tropsha, E Papa, T Oberg, ...
Journal of chemical information and modeling 48 (9), 1733-1746, 2008
4592008
Chemoinformatics Approaches to Virtual Screening
DA Filimonov, VV Poroikov, A Varnek, A Tropsha
Cambridge: Royal Society of Chemistry, 2008
377*2008
Combinatorial QSAR modeling of chemical toxicants tested against Tetrahymena pyriformis
H Zhu, A Tropsha, D Fourches, A Varnek, E Papa, P Gramatica, T Oberg, ...
Journal of chemical information and modeling 48 (4), 766-784, 2008
3432008
CERAPP: collaborative estrogen receptor activity prediction project
K Mansouri, A Abdelaziz, A Rybacka, A Roncaglioni, A Tropsha, A Varnek, ...
Environmental health perspectives 124 (7), 1023-1033, 2016
3362016
Substructural fragments: an universal language to encode reactions, molecular and supramolecular structures
A Varnek, D Fourches, F Hoonakker, VP Solov’ev
Journal of computer-aided molecular design 19, 693-703, 2005
2862005
Machine Learning Methods for Property Prediction in Chemoinformatics: Quo Vadis?
A Varnek, I Baskin
Journal of chemical information and modeling 52 (6), 1413-1437, 2012
2812012
Applicability domains for classification problems: benchmarking of distance to models for Ames mutagenicity set
I Sushko, S Novotarskyi, R Körner, AK Pandey, A Cherkasov, J Li, ...
Journal of chemical information and modeling 50 (12), 2094-2111, 2010
2732010
ISIDA-Platform for virtual screening based on fragment and pharmacophoric descriptors
A Varnek, D Fourches, D Horvath, O Klimchuk, C Gaudin, P Vayer, ...
Current Computer-Aided Drug Design 4 (3), 191, 2008
2562008
Chemoinformatics Approaches to Virtual Screening
II Baskin, A Varnek
Cambridge: RSC Publ, 2008
237*2008
Predicting the predictability: a unified approach to the applicability domain problem of QSAR models
H Dragos, M Gilles, V Alexandre
Journal of chemical information and modeling 49 (7), 1762-1776, 2009
2042009
A critical overview of computational approaches employed for COVID-19 drug discovery
EN Muratov, R Amaro, CH Andrade, N Brown, S Ekins, D Fourches, ...
Chemical Society Reviews 50 (16), 9121-9151, 2021
1802021
Exhaustive QSPR studies of a large diverse set of ionic liquids: how accurately can we predict melting points?
A Varnek, N Kireeva, IV Tetko, II Baskin, VP Solov'ev
Journal of chemical information and modeling 47 (3), 1111-1122, 2007
1802007
Generative topographic mapping (GTM): universal tool for data visualization, structure‐activity modeling and dataset comparison
N Kireeva, II Baskin, HA Gaspar, D Horvath, G Marcou, A Varnek
Molecular informatics 31 (3‐4), 301-312, 2012
1602012
CoMPARA: collaborative modeling project for androgen receptor activity
K Mansouri, N Kleinstreuer, AM Abdelaziz, D Alberga, VM Alves, ...
Environmental Health Perspectives 128 (2), 027002, 2020
1592020
ISIDA Property‐Labelled Fragment Descriptors
F Ruggiu, G Marcou, A Varnek, D Horvath
Molecular informatics 29 (12), 855-868, 2010
1562010
De novo molecular design by combining deep autoencoder recurrent neural networks with generative topographic mapping
B Sattarov, II Baskin, D Horvath, G Marcou, EJ Bjerrum, A Varnek
Journal of chemical information and modeling 59 (3), 1182-1196, 2019
1522019
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