Baskin, Igor I. : rechercher sur Z-Library

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1

QSAR Modeling: Where Have You Been? Where Are You Going To?

Cherkasov, Artem, Muratov, Eugene N., Fourches, Denis, Varnek, Alexandre, Baskin, Igor I., Cronin, Mark, Dearden, John, Gramatica, Paola, Martin, Yvonne C., Todeschini, Roberto, Consonni, Viviana, Kuz

Journal:

Journal of Medicinal Chemistry

Année:

2014

Langue:

english

Fichier:

PDF, 1.54 MB

english, 2014

2

Chemoinformatics as a Theoretical Chemistry Discipline

Alexandre Varnek, Igor I. Baskin

Journal:

Molecular Informatics

Année:

2011

Langue:

english

Fichier:

PDF, 405 KB

english, 2011

3

Machine Learning Methods for Property Prediction in Chemoinformatics: Quo Vadis ?

Varnek, Alexandre, Baskin, Igor

Journal:

Journal of Chemical Information and Modeling

Année:

2012

Langue:

english

Fichier:

PDF, 2.91 MB

english, 2012

4

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

Baskin, Igor I.

Journal:

Expert Opinion on Drug Discovery

Année:

2020

Langue:

english

Fichier:

PDF, 1.30 MB

english, 2020

5

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

Igor I. Baskin, Natalia Kireeva, Alexandre Varnek

Journal:

Molecular Informatics

Année:

2010

Langue:

english

Fichier:

PDF, 240 KB

english, 2010

6

Neuroprotective and Cognition-Enhancing Properties of MK-801 Flexible Analogs : Structure-Activity Relationships

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

Journal:

Annals of the New York Academy of Sciences

Année:

2001

Langue:

english

Fichier:

PDF, 1.19 MB

english, 2001

7

X-Linked Agammaglobulinemia and Other Immunoglobulin Deficiencies

C. I. Edvard Smith, Khalid B. Islam, Igor Vořechovský, Olle Olerup, Erik Wallin, Hodjattallah Rabbani, Berivan Baskin, Lennart Hammarström

Journal:

Immunological Reviews

Année:

1994

Langue:

english

Fichier:

PDF, 7.63 MB

english, 1994

8

Quantitative structure–conditions–property relationship studies. Neural network modelling of the acid hydrolysis of esters

Nataliya M. Halberstam, Igor I. Baskin, Vladimir A. Palyulin, Nikolai S. Zefirov

Journal:

Mendeleev Communications

Année:

2002

Langue:

english

Fichier:

PDF, 212 KB

english, 2002

9

On the Basis of Invariants of Labeled Molecular Graphs

Baskin, Igor I., Skvortsova, Mariya I., Stankevich, Ivan V., Zefirov, Nikolai S.

Journal:

Journal of Chemical Information and Modeling

Année:

1995

Langue:

english

Fichier:

PDF, 531 KB

english, 1995

10

Synthesis and SAR requirements of adamantane–colchicine conjugates with both microtubule depolymerizing and tubulin clustering activities

Olga N. Zefirova, Evgeniya V. Nurieva, Dmitrii V. Shishov, Igor I. Baskin, Fabian Fuchs, Heiko Lemcke, Fabian Schröder, Dieter G. Weiss, Nikolay S. Zefirov, Sergei A. Kuznetsov

Journal:

Bioorganic & Medicinal Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 1.86 MB

english, 2011

11

One-class classification as a novel method of ligand-based virtual screening: The case of glycogen synthase kinase 3β inhibitors

Pavel V. Karpov, Dmitry I. Osolodkin, Igor I. Baskin, Vladimir A. Palyulin, Nikolay S. Zefirov

Journal:

Bioorganic & Medicinal Chemistry Letters

Année:

2011

Langue:

english

Fichier:

PDF, 645 KB

english, 2011

12

Exhaustive QSPR Studies of a Large Diverse Set of Ionic Liquids: How Accurately Can We Predict Melting Points?

Varnek, Alexandre, Kireeva, Natalia, Tetko, Igor V., Baskin, Igor I., Solov'ev, Vitaly P.

Journal:

Journal of Chemical Information and Modeling

Année:

2007

Langue:

english

Fichier:

PDF, 330 KB

english, 2007

13

Crown-containing styryl dyes: cation-induced self-assembly of multiphotochromic 15-crown-5 ethers into photoswitchable molecular devices

Ushakov, Evgeny N., Gromov, Sergei P., Buevich, Alexei V., Baskin, Igor I., Fedorova, Olga A., Vedernikov, Artem I., Alfimov, Michael V., Eliasson, Bertil, Edlund, Ulf

Journal:

Journal of the Chemical Society Perkin Transactions 2

Année:

1999

Langue:

english

Fichier:

PDF, 197 KB

english, 1999

14

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

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

Journal:

Molecular Informatics

Année:

2013

Langue:

english

Fichier:

PDF, 864 KB

english, 2013

15

Molecular modelling of the human A2b adenosine receptor and an analysis of the binding modes of its selective ligands

Andrei A. Ivanov, Igor I. Baskin, Vladimir A. Palyulin, Pier G. Baraldi, Nikolai S. Zefirov

Journal:

Mendeleev Communications

Année:

2002

Langue:

english

Fichier:

PDF, 170 KB

english, 2002

16

Selectivity Fields: Comparative Molecular Field Analysis (CoMFA) of the Glycine/NMDA and AMPA Receptors

Baskin, Igor I., Tikhonova, Irina G., Palyulin, Vladimir A., Zefirov, Nikolai S.

Journal:

Journal of Medicinal Chemistry

Année:

2003

Langue:

english

Fichier:

PDF, 523 KB

english, 2003

17

Predicting Ligand Binding Modes from Neural Networks Trained on Protein–Ligand Interaction Fingerprints

Chupakhin, Vladimir, Marcou, Gilles, Baskin, Igor, Varnek, Alexandre, Rognan, Didier

Journal:

Journal of Chemical Information and Modeling

Année:

2013

Langue:

english

Fichier:

PDF, 653 KB

english, 2013

18

Structural Basis for Understanding Structure−Activity Relationships for the Glutamate Binding Site of the NMDA Receptor.

Tikhonova, Irina G., Baskin, Igor I., Palyulin, Vladimir A., Zefirov, Nikolai S., Bachurin, Sergey O.

Journal:

Journal of Medicinal Chemistry

Année:

2002

Fichier:

PDF, 296 KB

2002

19

Spectral Data Base on Photochromic Organic Compounds

Ait, Anton O., Barachevsky, Valery A., Alfimov, Michael V., Baskin, Igor I.

Journal:

Molecular Crystals and Liquid Crystals Science and Technology Section A Molecular Crystals and Liquid Crystals

Année:

1997

Langue:

english

Fichier:

PDF, 237 KB

english, 1997

20

Novel Photoswitchable Receptors: Synthesis and Cation-Induced Self-Assembly into Dimeric Complexes Leading to Stereospecific [2+2]-Photocycloaddition of Styryl Dyes Containing a 15-Crown-5 Ether Unit

Gromov, Sergey P., Ushakov, Evgeny N., Fedorova, Olga A., Baskin, Igor I., Buevich, Alexei V., Andryukhina, Elena N., Alfimov, Michael V., Johnels, Dan, Edlund, Ulf G., Whitesell, James K., Fox, Marye

Journal:

Journal of Organic Chemistry

Année:

2003

Langue:

english

Fichier:

PDF, 233 KB

english, 2003

21

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

Baskin, Igor I., Zhokhova, Nelly I.

Journal:

Journal of Computer-Aided Molecular Design

Année:

2013

Langue:

english

Fichier:

PDF, 494 KB

english, 2013

22

Inverse problem in QSAR/QSPR studies for the case of topological indexes characterizing molecular shape (Kier indices)

Skvortsova, Mariya I., Baskin, Igor I., Slovokhotova, Olga L., Palyulin, Vladimir A., Zefirov, Nikolai S.

Journal:

Journal of Chemical Information and Modeling

Année:

1993

Langue:

english

Fichier:

PDF, 480 KB

english, 1993

23

Photoswitchable molecular pincers: synthesis, self-assembly into sandwich complexes and ion-selective intramolecular [2+2]-photocycloaddition of an unsaturated bis-15-crown-5 ether

Gromov, Sergei P., Fedorova, Olga A., Ushakov, Evgeny N., Buevich, Alexei V., Baskin, Igor I., Pershina, Yuliya V., Eliasson, Bertil, Edlund, Ulf, Alfimov, Michael V.

Journal:

Journal of the Chemical Society Perkin Transactions 2

Année:

1999

Langue:

english

Fichier:

PDF, 224 KB

english, 1999

24

Quantitative Structure–Property Relationship Modeling: A Valuable Support in High-Throughput Screening Quality Control

Ruggiu, Fiorella, Gizzi, Patrick, Galzi, Jean-Luc, Hibert, Marcel, Haiech, Jacques, Baskin, Igor, Horvath, Dragos, Marcou, Gilles, Varnek, Alexandre

Journal:

Analytical Chemistry

Année:

2014

Langue:

english

Fichier:

PDF, 2.87 MB

english, 2014

25

CoMFA and Homology-Based Models of the Glycine Binding Site of N -Methyl- d -aspartate Receptor

Tikhonova, Irina G., Baskin, Igor I., Palyulin, Vladimir A., Zefirov, Nikolai S.

Journal:

Journal of Medicinal Chemistry

Année:

2003

Langue:

english

Fichier:

PDF, 289 KB

english, 2003

26

Structural Basis for Understanding Structure−Activity Relationships for the Glutamate Binding Site of the NMDA Receptor

Tikhonova, Irina G., Baskin, Igor I., Palyulin, Vladimir A., Zefirov, Nikolai S., Bachurin, Sergey O.

Journal:

Journal of Medicinal Chemistry

Année:

2002

Langue:

english

Fichier:

PDF, 555 KB

english, 2002

27

Molecular Modeling and Molecular Dynamics Simulation of the Human A 2B Adenosine Receptor. The Study of the Possible Binding Modes of the A 2B Receptor Antagonists

Ivanov, Andrei A., Baskin, Igor I., Palyulin, Vladimir A., Piccagli, Laura, Baraldi, Pier G., Zefirov, Nikolai S.

Journal:

Journal of Medicinal Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 1.02 MB

english, 2005

28

Spectral Theory of Graphs in Chemistry. 1. Projection Operators and Canonical Numeration of Graph Vertices

Stankevich, Ivan V., Gal'pern, Elena G., Chistyakov, Anatolii L., Baskin, Igor I., Skvortsova, Mariya I., Zefirov, Nikolai S., Tomilin, Oleg B.

Journal:

Journal of Chemical Information and Modeling

Année:

1994

Langue:

english

Fichier:

PDF, 440 KB

english, 1994

29

Inductive Transfer of Knowledge: Application of Multi-Task Learning and Feature Net Approaches to Model Tissue-Air Partition Coefficients

Varnek, Alexandre, Gaudin, Cédric, Marcou, Gilles, Baskin, Igor, Pandey, Anil Kumar, Tetko, Igor V.

Journal:

Journal of Chemical Information and Modeling

Année:

2009

Langue:

english

Fichier:

PDF, 2.57 MB

english, 2009

30

Inhibitory Antibodies to Human Angiotensin-Converting Enzyme: Fine Epitope Mapping and Mechanism of Action †

Skirgello, Olga E., Balyasnikova, Irina V., Binevski, Petr V., Sun, Zhu-Li, Baskin, Igor I., Palyulin, Vladimir A., Nesterovitch, Andrei B., Albrecht, Ronald F., Kost, Olga A., Danilov, Sergei M.

Journal:

Année:

2006

Langue:

english

Fichier:

PDF, 1.87 MB

english, 2006

31

Computer Software Reviews. MOBY Version 1.41

Zefirov, Nikolai, Baskin, Igor

Journal:

Journal of Chemical Information and Modeling

Année:

1992

Langue:

english

Fichier:

PDF, 243 KB

english, 1992

32

Continuous indicator fields: a novel universal type of molecular fields

Sitnikov, Gleb V., Zhokhova, Nelly I., Ustynyuk, Yury A., Varnek, Alexandre, Baskin, Igor I.

Journal:

Journal of Computer-Aided Molecular Design

Année:

2015

Langue:

english

Fichier:

PDF, 1.44 MB

english, 2015

33

Chemical Data Visualization and Analysis with Incremental Generative Topographic Mapping: Big Data Challenge

Gaspar, Héléna A., Baskin, Igor I., Marcou, Gilles, Horvath, Dragos, Varnek, Alexandre

Journal:

Journal of Chemical Information and Modeling

Année:

2015

Langue:

english

Fichier:

PDF, 2.12 MB

english, 2015

34

SYMBEQ Program and Its Application in Computer-Assisted Reaction Design

Zefirov, Nikolai S., Baskin, Igor I., Palyulin, Vladimir A.

Journal:

Journal of Chemical Information and Modeling

Année:

1994

Langue:

english

Fichier:

PDF, 650 KB

english, 1994

35

Neural networks as a method for elucidating structure–property relationships for organic compounds

Halberstam, Nataliya M, Baskin, Igor I, Palyulin, Vladimir A, Zefirov, Nikolai S

Journal:

Russian Chemical Reviews

Année:

2003

Langue:

english

Fichier:

PDF, 590 KB

english, 2003

36

Stargate GTM: bridging descriptor and activity spaces.

Gaspar, Helena Alexandra, Baskin, Igor, Marcou, Gilles, Horvath, Dragos, Varnek, Alexandre

Journal:

Journal of Chemical Information and Modeling

Année:

2015

Langue:

english

Fichier:

PDF, 1.66 MB

english, 2015

37

Building a Chemical Space Based on Fragment Descriptors

Baskin, Igor, Varnek, Alexandre

Journal:

Combinatorial Chemistry & High Throughput Screening

Année:

2008

Langue:

english

Fichier:

PDF, 167 KB

english, 2008

38

A renaissance of neural networks in drug discovery

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

Journal:

Expert Opinion on Drug Discovery

Année:

2016

Langue:

english

Fichier:

PDF, 676 KB

english, 2016

39

Generative Topographic Mapping of Conformational Space

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

Journal:

Molecular Informatics

Année:

2017

Langue:

english

Fichier:

PDF, 7.30 MB

english, 2017

40

Energy-Based Neural Networks as a Tool for Harmony-Based Virtual Screening

Zhokhova, Nelly I., Baskin, Igor I.

Journal:

Molecular Informatics

Année:

2017

Langue:

english

Fichier:

PDF, 2.13 MB

english, 2017

41

Predictive cartography of metal binders using generative topographic mapping

Baskin, Igor I., Solov’ev, Vitaly P., Bagatur’yants, Alexander A., Varnek, Alexandre

Journal:

Journal of Computer-Aided Molecular Design

Année:

2017

Langue:

english

Fichier:

PDF, 6.11 MB

english, 2017

42

Visualization and Analysis of Complex Reaction Data: the Case of Tautomeric Equilibria

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

Journal:

Molecular Informatics

Année:

2018

Langue:

english

Fichier:

PDF, 1.46 MB

english, 2018

43

Conjugated QSPR models: application to simultaneous prediction of tautomeric equilibrium constants and acidity of molecules

Zankov, Dmitry V., Madzhidov, Timur I., Rakhimbekova, Assima, Gimadiev, Timur, Nugmanov, Ramil I., Kazymova, Marina, Baskin, Igor I., Varnek, Alexandre

Journal:

Journal of Chemical Information and Modeling

Année:

2019

Langue:

english

Fichier:

PDF, 1.05 MB

english, 2019

44

Continuous molecular fields and the concept of molecular co-fields in structure–activity studies

Baskin, Igor I, Zhokhova, Nelly I

Journal:

Future Medicinal Chemistry

Année:

2019

Fichier:

PDF, 1.23 MB

2019

45

Application of the mol2vec technology to largeâsize data visualization and analysis

Varnek, Alexandre, SHIBAYAMA, Shojiro, Marcou, Gilles, HORVATH, Dragos, BASKIN, Igor I., FUNATSU, Kimito

Journal:

Molecular Informatics

Année:

2020

Langue:

english

Fichier:

PDF, 1.81 MB

english, 2020

46

Parallel Generative Topographic Mapping: an Efficient Approach for Big Data Handling

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

Journal:

Molecular Informatics

Année:

2020

Fichier:

PDF, 1.75 MB

2020

47

QSAR without borders

Muratov, Eugene N., Bajorath, JÃ¼rgen, Sheridan, Robert P., Tetko, Igor V., Filimonov, Dmitry, Poroikov, Vladimir, Oprea, Tudor I., Baskin, Igor I., Varnek, Alexandre, Roitberg, Adrian, Isayev, Olexan

Journal:

Chemical Society Reviews

Année:

2020

Fichier:

PDF, 7.32 MB

2020

48

Comprehensive Analysis of Applicability Domains of QSPR Models for Chemical Reactions

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

Journal:

International Journal of Molecular Sciences

Année:

2020

Fichier:

PDF, 1.82 MB

2020