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1

Virtual Computational Chemistry Laboratory – Design and Description

Igor V. Tetko, Johann Gasteiger, Roberto Todeschini, Andrea Mauri, David Livingstone, Peter Ertl, Vladimir A. Palyulin, Eugene V. Radchenko, Nikolay S. Zefirov, Alexander S. Makarenko, Vsevolod Yu. Ta

Journal:

Journal of Computer-Aided Molecular Design

Year:

2005

Language:

english

File:

PDF, 329 KB

english, 2005

2

Pseudofragmental descriptors based on combinations of atomic properties for prediction of physical properties of polymers in quantitative structure—property relationship studies

Zhokhova, N. I., Baskin, I. I., Zefirov, A. N., Palyulin, V. A., Zefirov, N. S.

Journal:

Doklady Chemistry

Year:

2010

Language:

english

File:

PDF, 159 KB

english, 2010

3

Prediction of the preferable mechanism of nucleophilic substitution at saturated carbon atom and prognosis ofSN1 rate constants by means of QSPR

Kravtsov, A. A., Karpov, P. V., Baskin, I. I., Palyulin, V. A., Zefirov, N. S.

Journal:

Doklady Chemistry

Year:

2011

Language:

english

File:

PDF, 190 KB

english, 2011

4

Calculation of the Enthalpy of Sublimation by the QSPR Method with the Use of a Fragment Approach

N. I. Zhokhova, I. I. Baskin, V. A. Palyulin, A. N. Zefirov, N. S. Zefirov

Journal:

Russian Journal of Applied Chemistry

Year:

2003

Language:

english

File:

PDF, 461 KB

english, 2003

5

A new scheme for electronegativity equalization as a source of electronic descriptors: Application to chemical reactivity

Oliferenko, A.A., Krylenko, P.V., Palyulin, V.A., Zefirov, N.S.

Journal:

SAR and QSAR in Environmental Research

Year:

2002

Language:

english

File:

PDF, 160 KB

english, 2002

6

Molecular similarity concept and its use for predicting the properties of chemical compounds

Skvortsova, M I, Stankevich, Ivan V, Palyulin, Vladimir A, Zefirov, Nikolai S

Journal:

Russian Chemical Reviews

Year:

2006

Language:

english

File:

PDF, 950 KB

english, 2006

7

ChemInform Abstract: Ring Contraction During the Reactions of Cyclic Olefins with Iodine(III)-Containing Reagents.

ZEFIROV, N. S., KEIPL, R., PALYULIN, V. A., BERGLUND, B., TYKVINSKII, R., ZHDANKIN, V. V., KOZ'MIN, A. S.

Journal:

Year:

1989

File:

PDF, 175 KB

1989

8

Probing chemical space of tick-borne encephalitis virus reproduction inhibitors with organoselenium compounds

Orlov, Alexey A., Eletskaya, Anastasia A., Frolov, Konstantin A., Golinets, Anastasia D., Palyulin, Vladimir A., Krivokolysko, Sergey G., Kozlovskaya, Liubov I., Dotsenko, Victor V., Osolodkin, Dmitry

Journal:

Archiv der Pharmazie

Year:

2018

Language:

english

File:

PDF, 1.24 MB

english, 2018

9

Synthesis of 3,7-diacyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane derivatives as promising lipid bilayer modifiers

Veremeeva, Polina N., Grishina, Irina V., Zaborova, Olga V., Averin, Alexei D., Palyulin, Vladimir A.

Journal:

Year:

2019

Language:

english

File:

PDF, 1.13 MB

english, 2019

10

Conformational Switching of 3,7-Diacyl-3,7-diazabicyclo[3.3.1]nonanes by Metal Binding and by Solvent Changes

Vladimir A. Palyulin, Sergei V. Emets, Vyacheslav A. Chertkov, Christoph Kasper, Hans-Jörg Schneider

Journal:

European Journal of Organic Chemistry

Year:

1999

Language:

english

File:

PDF, 250 KB

english, 1999

11

The predominance of axial conformers for trans-4-substituted cyclohexene oxides

Vyacheslav V. Samoshin, Irina V. Yartseva, Vladimir A. Svyatkin, Nikolai S. Zefirov, Vladimir A. Palyulin, Olga A. Zelenkina, Yana A. Vereshchagina

Journal:

Journal of Physical Organic Chemistry

Year:

1996

Language:

english

File:

PDF, 332 KB

english, 1996

12

ChemInform Abstract: A Neural Device for Searching Direct Correlations Between Structures and Properties of Chemical Compounds.

I. I. BASKIN, V. A. PALYULIN, N. S. ZEFIROV

Journal:

Year:

1997

File:

PDF, 25 KB

1997

13

ChemInform Abstract: RICON — The Computer Program for the Quantitative Investigations of Cyclic Organic Molecule Conformations

A. YU. ZOTOV, V. A. PALYULIN, N. S. ZEFIROV

Journal:

Year:

1997

File:

PDF, 25 KB

1997

14

ChemInform Abstract: Molecular Field Topology Analysis Method in QSAR Studies of Organic Compounds.

Vladimir A. Palyulin, Eugene V. Radchenko, Nikolai S. Zefirov

Journal:

Year:

2000

File:

PDF, 25 KB

2000

15

ChemInform Abstract: QSAR for Boiling Points of “Small” Sulfides. Are the “High-Quality Structure—Property—Activity Regressions” the Real High Quality QSAR Models?

N. S. Zefirov, V. A. Palyulin

Journal:

Year:

2001

File:

PDF, 25 KB

2001

16

Fragmental Approach in QSPR.

Nikolai S. Zefirov, Vladimir A. Palyulin

Journal:

Year:

2002

File:

PDF, 23 KB

2002

17

Theoretical Scales of Hydrogen Bond Acidity and Basicity for Application in QSAR/QSPR Studies and Drug Design. Partitioning of Aliphatic Compounds.

Alexander A. Oliferenko, Polina V. Oliferenko, Jonathan G. Huddleston, Robin D. Rogers, Vladimir A. Palyulin, Nikolai S. Zefirov, Alan R. Katritzky

Journal:

Year:

2004

File:

PDF, 60 KB

2004

18

ChemInform Abstract: Molecular Modeling of Receptors of Physiologically Active Compounds for Medicinal Chemistry Purposes

I. I. Baskin, V. A. Palyulin, N. S. Zefirov

Journal:

Year:

2010

File:

PDF, 15 KB

2010

19

Kirchhoff atomic charges fitted to multipole moments: Implementation for a virtual screening system

Olexander Yakovenko, Alexander A. Oliferenko, Volodymyr G. Bdzhola, Vladimir A. Palyulin, Nikolai S. Zefirov

Journal:

Journal of Computational Chemistry

Year:

2008

Language:

english

File:

PDF, 174 KB

english, 2008

20

General Purpose Electronegativity Relaxation Charge Models Applied to CoMFA and CoMSIA Study of GSK-3 Inhibitors

Daria A. Tsareva, Dmitry I. Osolodkin, Dmitry A. Shulga, Alexander A. Oliferenko, Sergey A. Pisarev, Vladimir A. Palyulin, Nikolay S. Zefirov

Journal:

Molecular Informatics

Year:

2011

Language:

english

File:

PDF, 1.09 MB

english, 2011

21

Conformations of eight-membered cyclosiloxanes

V.A. Palyulin, N.S. Zefirov, V.E. Shklover, Yu.T. Struchkov

Journal:

Journal of Molecular Structure

Year:

1981

Language:

english

File:

PDF, 858 KB

english, 1981

22

Molecular and crystal structure of 13,13-dimethyl-8,13-dihydro-5H-dibenzo[d, g]-1,2-diselena-6-silonine

Yu.E. Ovchinnikov, V.E. Shklover, Yu.T. Struchkov, V.A. Palyulin, V.I. Rokitskaya, M.Yu. Aismont, V.F. Traven'

Journal:

Journal of Organometallic Chemistry

Year:

1985

Language:

english

File:

PDF, 376 KB

english, 1985

23

Cyclohexene-sulfur bichloride adducts.: Stereochemical considerations.

Genrich A. Tolstikov, N.N. Novitskaya, R.G. Kantyukova, L.V. Spirikhin, Nicolai S. Zefirov, Vladimir A. Palyulin

Journal:

Year:

1978

Language:

english

File:

PDF, 739 KB

english, 1978

24

Molecular modelling of central nervous system receptors

Nikolay S. Zefirov, Vladimir A. Palyulin

Journal:

Mendeleev Communications

Year:

2010

Language:

english

File:

PDF, 3.16 MB

english, 2010

25

Molecular field topology analysis and structure generation

VA Palyulin, EV Radchenko, AA Melnikov, NS Zefirov

Journal:

Chemistry Central Journal

Year:

2008

Language:

english

File:

PDF, 72 KB

english, 2008

26

Additive inductive learning in QSAR/QSPR studies and molecular modeling

II Baskin, NI Zhokhova, VA Palyulin, NS Zefirov

Journal:

Chemistry Central Journal

Year:

2009

Language:

english

File:

PDF, 66 KB

english, 2009

27

Modelling the multi-target selectivity: o-phosphorylated oximes as serine hydrolase inhibitors

VA Palyulin, EV Radchenko, II Baskin, GF Makhaeva, NS Zefirov

Journal:

Chemistry Central Journal

Year:

2009

Language:

english

File:

PDF, 62 KB

english, 2009

28

Ionotropic GABA receptors: modelling and design of selective ligands

Vladimir A Palyulin, EV Radchenko, DE Osolodkin, VI Chupakhin, NS Zefirov

Journal:

Journal of Cheminformatics

Year:

2010

Language:

english

File:

PDF, 143 KB

english, 2010

29

Virtual screening workflow for glycogen synthase kinase 3β inhibitors: convergence of ligand-based and structure-based approaches

VA Palyulin, DI Osolodkin, NS Zefirov

Journal:

Journal of Cheminformatics

Year:

2011

Language:

english

File:

PDF, 97 KB

english, 2011

30

Novel point charge models: reliable instruments formolecular electrostatic

Alexander A. Oliferenko, Vladimir A. Palyulin, Sergei A. Pisarev, Alexei V. Neiman, Nikolai S. Zefirov

Journal:

Journal of Physical Organic Chemistry

Year:

2001

Language:

english

File:

PDF, 177 KB

english, 2001

31

Stereochemical studies. XXXIV. Quantitative description of ring puckering via torsional angles. The case of six-membered rings

N. S. Zefirov, V. A. Palyulin, E. E. Dashevskaya

Journal:

Journal of Physical Organic Chemistry

Year:

1990

Language:

english

File:

PDF, 857 KB

english, 1990

32

Crystal and molecular structure of 1,5-diphenyl-3,7-diallyl-3,7-diazabicyclo[3.3.1]nonane-9-one

M. Zh. Buranbaev, Yu. P. Gladii, T. T. Omarov, A. Sh. Gubasheva, V. A. Palyulin, N. S. Zephirov

Journal:

Journal of Structural Chemistry

Year:

1990

Language:

english

File:

PDF, 176 KB

english, 1990

33

Molecular structure of 1-methyl-5, 7-diphenyl-1, 3-diazaadamantan-6-one iodide

E. N. Kurkutova, A. V. Goncharov, N. S. Zefirov, V. A. Palyulin

Journal:

Journal of Structural Chemistry

Year:

1976

Language:

english

File:

PDF, 224 KB

english, 1976

34

Crystal and molecular structures of cyclohepta(p-phenylene sulfide) and cycloocta(p-phenylene sulfide)

Yu. É. Ovchinnikov, I. A. Zamaev, V. E. Shklover, V. A. Palyulin, Yu. T. Struchkov, A. V. Astankov, V. I. Nedel'kin, V. A. Sergeev

Journal:

Journal of Structural Chemistry

Year:

1991

Language:

english

File:

PDF, 642 KB

english, 1991

35

On the probabilistic approach to the determination of the range of applicability of structure-property relationship equations

Skvortsova, M. I., Fedyaev, K. S., Palyulin, V. A., Zefirov, N. S.

Journal:

Doklady Chemistry

Year:

2000

Language:

english

File:

PDF, 349 KB

english, 2000

36

Role of Two Chloride-Binding Sites in Functioning of Testicular Angiotensin-Converting Enzyme

N. A. Moiseeva, P. V. Binevski, I. I. Baskin, V. A. Palyulin, O. A. Kost

Journal:

Biochemistry (Moscow)

Year:

2005

Language:

english

File:

PDF, 447 KB

english, 2005

37

The binding site for allosteric modulators of AMPA receptor

I. G. Tikhonova, M. I. Lavrov, V. A. Palyulin, N. S. Zefirov

Journal:

Doklady Biochemistry and Biophysics

Year:

2004

Language:

english

File:

PDF, 95 KB

english, 2004

38

Molecular Modeling Study of the Mechanism of Ligand Binding to Human Melatonin Receptors

A. E. Voronkov, A. A. Ivanov, I. I. Baskin, V. A. Palyulin, N. S. Zefirov

Journal:

Doklady Biochemistry and Biophysics

Year:

2005

Language:

english

File:

PDF, 153 KB

english, 2005

39

Generation of Molecular Graphs for QSAR Studies

Mel’nikov, A. A., Palyulin, V. A., Zefirov, N. S.

Journal:

Doklady Chemistry

Year:

2005

Language:

english

File:

PDF, 64 KB

english, 2005

40

Fragment descriptors in QSPR: Application to magnetic susceptibility calculations

N. I. Zhokhova, I. I. Baskin, V. A. Palyulin, A. N. Zefirov, N. S. Zefirov

Journal:

Journal of Structural Chemistry

Year:

2004

Language:

english

File:

PDF, 114 KB

english, 2004

41

A Study of the Affinity of Dyes for Cellulose Fiber within the Framework of a Fragment Approach in QSPR

N. I. Zhokhova, I. I. Baskin, V. A. Palyulin, A. N. Zefirov, N. S. Zefirov

Journal:

Russian Journal of Applied Chemistry

Year:

2005

Language:

english

File:

PDF, 56 KB

english, 2005

42

Modeling of structure—property relationships for hydrocarbons involving the basis topological descriptors

M. I. Skvortsova, K. S. Fedyaev, V. A. Palyulin, N. S. Zefirov

Journal:

Russian Chemical Bulletin

Year:

2004

Language:

english

File:

PDF, 380 KB

english, 2004

43

Fragmental descriptors in (Q)SAR: prediction of the assignment of organic compounds to pharmacological groups using the support vector machine approach

E. P. Kondratovich, N. I. Zhokhova, I. I. Baskin, V. A. Palyulin, N. S. Zefirov

Journal:

Russian Chemical Bulletin

Year:

2009

Language:

english

File:

PDF, 169 KB

english, 2009

44

Interaction of manzamine A with glycogen synthase kinase 3β: a molecular dynamics study

D. I. Osolodkin, D. A. Shulga, V. A. Palyulin, N. S. Zefirov

Journal:

Russian Chemical Bulletin

Year:

2010

Language:

english

File:

PDF, 912 KB

english, 2010

45

Computer aided comparative analysis of the binding modes of the adenosine receptor agonists for all known subtypes of adenosine receptors

Andrei A. Ivanov, Vladimir A. Palyulin, Nikolai S. Zefirov

Journal:

Journal of Molecular Graphics and Modelling

Year:

2007

Language:

english

File:

PDF, 2.00 MB

english, 2007

46

Molecular modeling of modified peptides, potent inhibitors of the xWNT8 and hWNT8 proteins

A.E. Voronkov, I.I. Baskin, V.A. Palyulin, N.S. Zefirov

Journal:

Journal of Molecular Graphics and Modelling

Year:

2008

Language:

english

File:

PDF, 954 KB

english, 2008

47

Molecular modeling of ligand–receptor interactions in GABAC receptor

Dmitry I. Osolodkin, Vladimir I. Chupakhin, Vladimir A. Palyulin, Nikolay S. Zefirov

Journal:

Journal of Molecular Graphics and Modelling

Year:

2009

Language:

english

File:

PDF, 1.94 MB

english, 2009

48

Erratum to “Molecular modeling of modified peptides, potent inhibitors of the xWNT8 and hWNT8 proteins” [J. Mol. Graph. Model. 26 (7) (2008) 1179–1187]

A.E. Voronkov, I.I. Baskin, V.A. Palyulin, N.S. Zefirov

Journal:

Journal of Molecular Graphics and Modelling

Year:

2008

Language:

english

File:

PDF, 425 KB

english, 2008

49

Structure-Based Virtual Screening of Glycogen Synthase Kinase 3β Inhibitors: Analysis of Scoring Functions Applied to Large True Actives and Decoy Sets

Dmitry I. Osolodkin, Vladimir A. Palyulin, Nikolay S. Zefirov

Journal:

Chemical Biology & Drug Design

Year:

2011

Language:

english

File:

PDF, 1.03 MB

english, 2011

50

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

Year:

2001

Language:

english

File:

PDF, 1.19 MB

english, 2001

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