ヴァーネックアレクサンドル (Varnek Alexandre) - マイポータル

基本情報

所属: Hokkaido University, University of Strasbourg (France) ICReDD Foreign PI (Professor)

J-GLOBAL ID: 202101016683393441
researchmap会員ID: B000376975

研究分野

経歴

2001年9月 - 現在

University of Strasbourg (Distinguished Professor in theoretical chemistry)
1995年9月 - 2001年8月

University of Strasbourg
1989年9月 - 1995年8月

Russian University of Chemical Technology
1981年9月 - 1989年8月

Russian University of Chemical Technology

学歴

2000年2月

University of Strasbourg, Habilitation in Theoretical Chemistry
1985年2月

Institute of General and Inorganic Chemistry, PhD in physical chemistry
1972年9月 - 1978年2月

Russian Mendeleev University of Chemical Technology, chemical engineer

論文

210

CGRdb2.0: A Python Database Management System for Molecules, Reactions, and Chemical Data

Timur Gimadiev, Ramil Nugmanov, Aigul Khakimova, Adeliya Fatykhova, Timur Madzhidov, Pavel Sidorov, Alexandre Varnek

Journal of Chemical Information and Modeling 2021年11月29日
NP Navigator: a New Look at the Natural Product Chemical Space

Yuliana Zabolotna, Peter Ertl, Dragos Horvath, Fanny Bonachera, Gilles Marcou, Alexandre Varnek

MOLECULAR INFORMATICS 40(9) 2021年9月
Reaction Data Curation I: Chemical Structures and Transformations Standardization

Timur R. Gimadiev, Arkadii Lin, Valentina A. Afonina, Dinar Batyrshin, Ramil Nugmanov, Tagir Akhmetshin, Pavel Sidorov, Natalia Duybankova, Jonas Verhoeven, Joerg Wegner …

MOLECULAR INFORMATICS 2021年8月
A critical overview of computational approaches employed for COVID-19 drug discovery

Eugene N. Muratov, Rommie Amaro, Carolina H. Andrade, Nathan Brown, Sean Ekins, Denis Fourches, Olexandr Isayev, Dima Kozakov, Jose L. Medina-Franco, Kenneth M. Merz …

CHEMICAL SOCIETY REVIEWS 50(16) 9121-9151 2021年8月
DMSO Solubility Assessment for Fragment-Based Screening

Shamkhal Baybekov, Gilles Marcou, Pascal Ramos, Olivier Saurel, Jean-Luc Galzi, Alexandre Varnek

MOLECULES 26(13) 2021年7月
CATMoS: Collaborative Acute Toxicity Modeling Suite (vol 129, 047013, 2021)

Kamel Mansouri, Agnes Karmaus, Jeremy Fitzpatrick, Grace Patlewicz, Prachi Pradeep, Domenico Alberga, Nathalie Alepee, Timothy E. H. Allen, Dave Allen, Vinicius M. Alves …

ENVIRONMENTAL HEALTH PERSPECTIVES 129(7) 2021年7月
Multi-Instance Learning Approach to Predictive Modeling of Catalysts Enantioselectivity

D. Zankov, P. Polishchuk, T. Madzhidov, A. Varnek

SYNLETT 2021年7月
Computer-Aided Design of New Physical Solvents for Hydrogen Sulfide Absorption

Alexey A. Orlov, Gilles Marcou, Dragos Horvath, Alvaro Echeverria Cabodevilla, Alexandre Varnek, Frederick de Meyer

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH 60(23) 8588-8596 2021年6月
Visualization and Analysis of the REACH-chemical Space with Generative Topographic Mapping

Filippo Lunghini, Marcou Gilles, Philippe Azam, Marie-Helene Enrici, Erik Van Miert, Alexandre Varnek

MOLECULAR INFORMATICS 40(4) 2021年4月
CATMoS: Collaborative Acute Toxicity Modeling Suite

Kamel Mansouri, Agnes L. Karmaus, Jeremy Fitzpatrick, Grace Patlewicz, Prachi Pradeep, Domenico Alberga, Nathalie Alepee, Timothy E. H. Allen, Dave Allen, Vinicius M. Alves …

ENVIRONMENTAL HEALTH PERSPECTIVES 129(4) 2021年4月
Cross-validation strategies in QSPR modelling of chemical reactions

A. Rakhimbekova, T. N. Akhmetshin, G. I. Minibaeva, R. I. Nugmanov, T. R. Gimadiev, T. I. Madzhidov, I. I. Baskin, A. Varnek

SAR AND QSAR IN ENVIRONMENTAL RESEARCH 32(3) 207-219 2021年3月
Discovery of novel chemical reactions by deep generative recurrent neural network

William Bort, Igor I. Baskin, Timur Gimadiev, Artem Mukanov, Ramil Nugmanov, Pavel Sidorov, Gilles Marcou, Dragos Horvath, Olga Klimchuk, Timur Madzhidov …

SCIENTIFIC REPORTS 11(1) 2021年2月
Combined Graph/Relational Database Management System for Calculated Chemical Reaction Pathway Data

Timur Gimadiev, Ramil Nugmanov, Dinar Batyrshin, Timur Madzhidov, Satoshi Maeda, Pavel Sidorov, Alexandre Varnek

JOURNAL OF CHEMICAL INFORMATION AND MODELING 61(2) 554-559 2021年2月
Endocrine disruption: the noise in available data adversely impacts the models' performance

F. Lunghini, G. Marcou, P. Azam, F. Bonachera, M. H. Enrici, E. Van Miert, A. Varnek

SAR AND QSAR IN ENVIRONMENTAL RESEARCH 32(2) 111-131 2021年2月
Chemography: Searching for Hidden Treasures

Yuliana Zabolotna, Arkadii Lin, Dragos Horvath, Gilles Marcou, Dmitriy M. Volochnyuk, Alexandre Varnek

JOURNAL OF CHEMICAL INFORMATION AND MODELING 61(1) 179-188 2021年1月
A Chemographic Audit of anti-Coronavirus Structure-Activity Information from Public Databases (ChEMBL)

Dragos Horvath, Alexey Orlov, Dmitry I. Osolodkin, Aydar A. Ishmukhametov, Gilles Marcou, Alexandre Varnek

MOLECULAR INFORMATICS 39(12) 2020年12月
Trustworthiness, the Key to Grid-Based Map-Driven Predictive Model Enhancement and Applicability Domain Control

Dragos Horvath, Gilles Marcou, Alexandre Varnek

JOURNAL OF CHEMICAL INFORMATION AND MODELING 60(12) 6020-6032 2020年12月
Parallel Generative Topographic Mapping: an Efficient Approach for Big Data Handling

Arkadii Lin, Igor I. Baskin, Gilles Marcou, Dragos Horvath, Bernd Beck, Alexandre Varnek

MOLECULAR INFORMATICS 39(12) 2020年12月
7 th Strasbourg Summer School in Chemoinformatics

Alexandre Varnek, Dragos Horvath

MOLECULAR INFORMATICS 39(12) 2020年12月
Thermodynamic radii of lanthanide ions derived from metal-ligand complexes stability constants

Vitaly Solov'ev, Alexandre Varnek

JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY 98(1-2) 69-78 2020年10月

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