Works matching AU Baskin, Igor

Results: 25

Chemoinformatics for corrosion science: Data‐driven modeling of corrosion inhibition by organic molecules.

Published in:

Molecular Informatics, 2024, v. 43, n. 11, p. 1, doi. 10.1002/minf.202400082

By:

Baskin, Igor;
Ein‐Eli, Yair

Publication type:

Article

Conjugated quantitative structure‐property relationship models: Prediction of kinetic characteristics linked by the Arrhenius equation.

Published in:

Molecular Informatics, 2023, v. 42, n. 10, p. 1, doi. 10.1002/minf.202200275

By:

Zankov, Dmitry;
Madzhidov, Timur;
Baskin, Igor;
Varnek, Alexandre

Publication type:

Article

Multiple Conformer Descriptors for QSAR Modeling.

Published in:

Molecular Informatics, 2021, v. 40, n. 11, p. 1, doi. 10.1002/minf.202060030

By:

Nikonenko, Aleksandra;
Zankov, Dmitry;
Baskin, Igor;
Madzhidov, Timur;
Polishchuk, Pavel

Publication type:

Article

Parallel Generative Topographic Mapping: An Efficient Approach for Big Data Handling.

Published in:

Molecular Informatics, 2020, v. 39, n. 12, p. 1, doi. 10.1002/minf.202000009

By:

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

Publication type:

Article

Application of the mol2vec Technology to Large‐size Data Visualization and Analysis.

Published in:

Molecular Informatics, 2020, v. 39, n. 6, p. 1, doi. 10.1002/minf.201900170

By:

Shibayama, Shojiro;
Marcou, Gilles;
Horvath, Dragos;
Baskin, Igor I.;
Funatsu, Kimito;
Varnek, Alexandre

Publication type:

Article

Electrochemoinformatics as an Emerging Scientific Field for Designing Materials and Electrochemical Energy Storage and Conversion Devices—An Application in Battery Science and Technology.

Published in:

Advanced Energy Materials, 2022, v. 12, n. 48, p. 1, doi. 10.1002/aenm.202202380

By:

Baskin, Igor;
Ein‐Eli, Yair

Publication type:

Article

Rechargeable Silicon Redox Batteries.

Published in:

Advanced Energy Materials, 2022, v. 12, n. 30, p. 1, doi. 10.1002/aenm.202201626

By:

Epshtein, Alon;
Baskin, Igor;
Suss, Matthew;
Ein‐Eli, Yair

Publication type:

Article

Practical constraints with machine learning in drug discovery.

Published in:

2021

By:

Baskin, Igor I.

Publication type:

Editorial

The power of deep learning to ligand-based novel drug discovery.

Published in:

Expert Opinion on Drug Discovery, 2020, v. 15, n. 7, p. 755, doi. 10.1080/17460441.2020.1745183

By:

Baskin, Igor I.

Publication type:

Article

Is one-shot learning a viable option in drug discovery?

Published in:

2019

By:

Baskin, Igor I.

Publication type:

Editorial

A renaissance of neural networks in drug discovery.

Published in:

Expert Opinion on Drug Discovery, 2016, v. 11, n. 8, p. 785, doi. 10.1080/17460441.2016.1201262

By:

Baskin, Igor I.;
Winkler, David;
Tetko, Igor V.

Publication type:

Article

Discovery of novel chemical reactions by deep generative recurrent neural network.

Published in:

Scientific Reports, 2021, v. 11, n. 1, p. 1, doi. 10.1038/s41598-021-81889-y

By:

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

Publication type:

Article

Electrolytes and Cathode Designs for Next Generation of Silicon‐based Batteries – Comprehensive Experimental and Computational Considerations.

Published in:

Batteries & Supercaps, 2024, v. 7, n. 3, p. 1, doi. 10.1002/batt.202300571

By:

Epshtein, Alon;
Baskin, Igor;
Ein‐Eli, Yair

Publication type:

Article

Visualization and Analysis of Complex Reaction Data: The Case of Tautomeric Equilibria.

Published in:

Molecular Informatics, 2018, v. 37, n. 9/10, p. 1, doi. 10.1002/minf.201800056

By:

Glavatskikh, Marta;
Madzhidov, Timur;
Baskin, Igor I.;
Horvath, Dragos;
Nugmanov, Ramil;
Gimadiev, Timur;
Marcou, Gilles;
Varnek, Alexandre

Publication type:

Article

Energy-based Neural Networks as a Tool for Harmony-based Virtual Screening.

Published in:

Molecular Informatics, 2017, v. 36, n. 11, p. n/a, doi. 10.1002/minf.201700054

By:

Zhokhova, Nelly I.;
Baskin, Igor I.

Publication type:

Article

Generative Topographic Mapping of Conformational Space.

Published in:

Molecular Informatics, 2017, v. 36, n. 10, p. n/a, doi. 10.1002/minf.201700036

By:

Horvath, Dragos;
Baskin, Igor;
Marcou, Gilles;
Varnek, Alexandre

Publication type:

Article

Transductive Support Vector Machines: Promising Approach to Model Small and Unbalanced Datasets.

Published in:

Molecular Informatics, 2013, v. 32, n. 3, p. 261, doi. 10.1002/minf.201200135

By:

Kondratovich, Evgeny;
Baskin, Igor I.;
Varnek, Alexandre

Publication type:

Article

Chemoinformatics as a Theoretical Chemistry Discipline.

Published in:

Molecular Informatics, 2011, v. 30, n. 1, p. 20, doi. 10.1002/minf.201000100

By:

Varnek, Alexandre;
Baskin, Igor I.

Publication type:

Article

The One-Class Classification Approach to Data Description and to Models Applicability Domain.

Published in:

Molecular Informatics, 2010, v. 29, n. 8/9, p. 581, doi. 10.1002/minf.201000063

By:

Baskin, Igor I.;
Kireeva, Natalia;
Varnek, Alexandre

Publication type:

Article

Predictive cartography of metal binders using generative topographic mapping.

Published in:

Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 8, p. 701, doi. 10.1007/s10822-017-0033-6

By:

Baskin, Igor;
Solov'ev, Vitaly;
Bagatur'yants, Alexander;
Varnek, Alexandre

Publication type:

Article

Continuous indicator fields: a novel universal type of molecular fields.

Published in:

Journal of Computer-Aided Molecular Design, 2015, v. 29, n. 3, p. 233, doi. 10.1007/s10822-014-9818-z

By:

Sitnikov, Gleb;
Zhokhova, Nelly;
Ustynyuk, Yury;
Varnek, Alexandre;
Baskin, Igor

Publication type:

Article

The continuous molecular fields approach to building 3D-QSAR models.

Published in:

Journal of Computer-Aided Molecular Design, 2013, v. 27, n. 5, p. 427, doi. 10.1007/s10822-013-9656-4

By:

Baskin, Igor;
Zhokhova, Nelly

Publication type:

Article

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information.

Published in:

Journal of Computer-Aided Molecular Design, 2011, v. 25, n. 6, p. 533, doi. 10.1007/s10822-011-9440-2

By:

Sushko, Iurii;
Novotarskyi, Sergii;
Körner, Robert;
Pandey, Anil;
Rupp, Matthias;
Teetz, Wolfram;
Brandmaier, Stefan;
Abdelaziz, Ahmed;
Prokopenko, Volodymyr V.;
Tanchuk, Vsevolod Y.;
Todeschini, Roberto;
Varnek, Alexandre;
Marcou, Gilles;
Ertl, Peter;
Potemkin, Vladimir;
Grishina, Maria;
Gasteiger, Johann;
Schwab, Christof;
Baskin, Igor I.;
Palyulin, Vladimir A.

Publication type:

Article

Neuroprotective and Cognition-Enhancing Properties of MK-801 Flexible Analogs.

Published in:

Annals of the New York Academy of Sciences, 2001, v. 939, n. 1, p. 219, doi. 10.1111/j.1749-6632.2001.tb03629.x

By:

BACHURIN, SERGEY;
TKACHENKO, SERGEY;
BASKIN, IGOR;
LERMONTOVA, NADEGDA;
MUKHINA, TATYANA;
PETROVA, LYUDMILA;
USTINOV, ANATOLIY;
PROSHIN, ALEXEY;
GRIGORIEV, VLADIMIR;
LUKOYANOV, NIKOLAY;
PALYULIN, VLADIMIR;
ZEFIROV, NIKOLAY

Publication type:

Article

Comprehensive Analysis of Applicability Domains of QSPR Models for Chemical Reactions.

Published in:

International Journal of Molecular Sciences, 2020, v. 21, n. 15, p. 5542, doi. 10.3390/ijms21155542

By:

Rakhimbekova, Assima;
Madzhidov, Timur I.;
Nugmanov, Ramil I.;
Gimadiev, Timur R.;
Baskin, Igor I.;
Varnek, Alexandre

Publication type:

Article