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51

Modeling of atomic RESP charges with the use of topological calculation schemes

Shul’ga, D. A., Oliferenko, A. A., Pisarev, S. A., Palyulin, V. A., Zefirov, N. S.

Journal:

Doklady Chemistry

Year:

2006

Language:

english

File:

PDF, 140 KB

english, 2006

52

Estimation of ionization constants for different classes of organic compounds with the use of the fragmental approach to the search of structure-property relationships

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

Journal:

Doklady Chemistry

Year:

2007

Language:

english

File:

PDF, 140 KB

english, 2007

53

Generation of chemical structures on the basis of QSAR models of molecular field topology analysis

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

Journal:

Doklady Chemistry

Year:

2007

Language:

english

File:

PDF, 132 KB

english, 2007

54

“Bimolecular” QSPR: Estimation of the solvation free energy of organic molecules in different solvents

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

Journal:

Doklady Chemistry

Year:

2007

Language:

english

File:

PDF, 133 KB

english, 2007

55

Fragmental descriptors with labeled atoms and their application in QSAR/QSPR studies

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

Journal:

Doklady Chemistry

Year:

2007

Language:

english

File:

PDF, 135 KB

english, 2007

56

Parameterization of empirical schemes of partial atomic charge calculation for reproducing the molecular electrostatic potential

Shulga, D. A., Oliferenko, A. A., Pisarev, S. A., Palyulin, V. A., Zefirov, N. S.

Journal:

Doklady Chemistry

Year:

2008

Language:

english

File:

PDF, 167 KB

english, 2008

57

Computer-aided design of selective ligands of the benzodiazepine-binding site of the GABAAreceptor

Chupakhin, V. I., Bobrov, S. V., Radchenko, E. V., Palyulin, V. A., Zefirov, N. S.

Journal:

Doklady Chemistry

Year:

2008

Language:

english

File:

PDF, 203 KB

english, 2008

58

Method of continuous molecular fields in the search for quantitative structure-activity relationships

Zhokhova, N. I., Baskin, I. I., Bakhronov, D. K., Palyulin, V. A., Zefirov, N. S.

Journal:

Doklady Chemistry

Year:

2009

Language:

english

File:

PDF, 164 KB

english, 2009

59

Multilevel approach to the prediction of properties of organic compounds in the framework of the QSAR/QSPR methodology

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

Journal:

Doklady Chemistry

Year:

2009

Language:

english

File:

PDF, 140 KB

english, 2009

60

Neural network modeling of substituent constants on the basis of fragmental descriptors

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

Journal:

Doklady Chemistry

Year:

2010

Language:

english

File:

PDF, 187 KB

english, 2010

61

Virtual screening based on one-class classification

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

Journal:

Doklady Chemistry

Year:

2011

Language:

english

File:

PDF, 135 KB

english, 2011

62

Prediction of rate constants ofSN2 reactions by the multicomponent QSPR method

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

Journal:

Doklady Chemistry

Year:

2011

Language:

english

File:

PDF, 160 KB

english, 2011

63

Fragment descriptors in the QSPR method: Their use for calculating the enthalpies of vaporization of organic substances

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

Journal:

Russian Journal of Physical Chemistry A, Focus on Chemistry

Year:

2007

Language:

english

File:

PDF, 113 KB

english, 2007

64

Microphase separation in melts of double comb copolymers

V. V. Palyulin, I. I. Potemkin

Journal:

Polymer Science Series A

Year:

2007

Language:

english

File:

PDF, 203 KB

english, 2007

65

Comblike macromolecules

I. I. Potemkin, V. V. Palyulin

Journal:

Polymer Science Series A

Year:

2009

Language:

english

File:

PDF, 1.79 MB

english, 2009

66

Modeling the open and closed forms of GABAAreceptor: Analysis of ligand-receptor interactions for the GABA-binding site

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

Journal:

Doklady Biochemistry and Biophysics

Year:

2006

Language:

english

File:

PDF, 524 KB

english, 2006

67

Molecular modeling of the complex between the XWNT8 protein and the CRD domain of the MFZD8 receptor

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

Journal:

Doklady Biochemistry and Biophysics

Year:

2007

Language:

english

File:

PDF, 166 KB

english, 2007

68

Modeling and analysis of ligand-receptor interactions in the GABACreceptor

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

Journal:

Doklady Biochemistry and Biophysics

Year:

2007

Language:

english

File:

PDF, 207 KB

english, 2007

69

Modeling of the relationships between the structure ofO-phosphorylated oximes and their anticholinesterase activity and selectivity using molecular field topology analysis (MFTA)

E. V. Radchenko, G. F. Makhaeva, V. V. Malygin, V. B. Sokolov, V. A. Palyulin, N. S. Zefirov

Journal:

Doklady Biochemistry and Biophysics

Year:

2008

Language:

english

File:

PDF, 207 KB

english, 2008

70

Molecular model of the Wnt protein binding site on the surface of dimeric CRD domain of the hFzd8 receptor

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

Journal:

Doklady Biochemistry and Biophysics

Year:

2008

Language:

english

File:

PDF, 130 KB

english, 2008

71

Study of the structural determinants of acute and delayed neurotoxicity ofO-phosphorylated oximes by molecular field topology analysis (MFTA)

E. V. Radchenko, G. F. Makhaeva, V. B. Sokolov, V. A. Palyulin, N. S. Zefirov

Journal:

Doklady Biochemistry and Biophysics

Year:

2009

Language:

english

File:

PDF, 228 KB

english, 2009

72

The choice of atomic charges calculation scheme in 3D-QSAR modelling of GSK-3β inhibition by paullones

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

Journal:

Doklady Biochemistry and Biophysics

Year:

2010

Language:

english

File:

PDF, 209 KB

english, 2010

73

Calculation of the stability of β-cyclodextrin complexes of organic compounds using the QSPR approach

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

Journal:

Moscow University Chemistry Bulletin

Year:

2007

Language:

english

File:

PDF, 173 KB

english, 2007

74

Computer-Aided Prediction of the Mutagenic Activity of Substituted Polycyclic Compounds

I. K. Lyubimova, S. K. Abilev, N. M. Gal'berstam, I. I. Baskin, V. A. Palyulin, N. S. Zefirov

Journal:

Biology Bulletin

Year:

2001

Language:

english

File:

PDF, 44 KB

english, 2001

75

Synthesis and Crystal and Molecular Structure of 3,7-Dithenoyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane

Palyulin, V. A., Emets, S. V., Potekhin, K. A., Lysov, A. E., Sumskaya, Yu. G., Zefirov, N. S.

Journal:

Doklady Chemistry

Year:

2001

Language:

english

File:

PDF, 46 KB

english, 2001

76

Prediction of Physical Properties of Organic Compounds Using Artificial Neural Networks within the Substructure Approach

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

Journal:

Doklady Chemistry

Year:

2001

Language:

english

File:

PDF, 28 KB

english, 2001

77

Method for the Construction of Universal Structure–Property Relationship Models using the Example of Normal Boiling Temperature for a Wide Set of Organic Compounds

Zefirov, N. S., Palyulin, V. A., Oliferenko, A. A., Ivanova, A. A., Ivanov, A. A.

Journal:

Doklady Chemistry

Year:

2001

Language:

english

File:

PDF, 29 KB

english, 2001

78

Synthesis and Crystal and Molecular Structure of [1,3,5,7-Tetramethyl-3,7-diazabicyclo[3.3.1]nonane]dichlorocopper(II) Monohydrate

Palyulin, V. A., Emets, S. V., Potekhin, K. A., Lysov, A. E., Sumskaya, Yu. G., Zefirov, N. S.

Journal:

Doklady Chemistry

Year:

2001

Language:

english

File:

PDF, 37 KB

english, 2001

79

Computer Simulation of the Three-Dimensional Structure of the Glutamate Site of the NR2B Subunit of the NMDA Receptor

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

Journal:

Doklady Biochemistry and Biophysics

Year:

2002

Language:

english

File:

PDF, 550 KB

english, 2002

80

A Spatial Model of the Glycine Site of the NR1 Subunit of NMDA-Receptor and Ligand Docking

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

Journal:

Doklady Biochemistry and Biophysics

Year:

2002

Language:

english

File:

PDF, 421 KB

english, 2002

81

A New Technique for Coding Chemical Structures Based on Basis Fragments

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

Journal:

Doklady Chemistry

Year:

2002

Language:

english

File:

PDF, 64 KB

english, 2002

82

Neural-Network Model of the Lipophilicity of Organic Compounds Based on Fragment Descriptors

Artemenko, N. V., Palyulin, V. A., Zefirov, N. S.

Journal:

Doklady Chemistry

Year:

2002

Language:

english

File:

PDF, 26 KB

english, 2002

83

Molecular Modeling of the Amino-Terminal Domain of the mGluR1 Glutamate Metabotropic Receptor by the Threading Method

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

Journal:

Doklady Chemistry

Year:

2002

Language:

english

File:

PDF, 93 KB

english, 2002

84

Construction of Neural-Network Structure–Condition–Property Relationships: Modeling of Physicochemical Properties of Hydrocarbons

Gal'bershtam, N. M., Baskin, I. I., Palyulin, V. A., Zefirov, N. S.

Journal:

Doklady Chemistry

Year:

2002

Language:

english

File:

PDF, 34 KB

english, 2002

85

A New Binding Mode of Competitive Antagonists to Metabotropic Glutamate Receptors Exemplified by the mGluR1-Receptor Antagonist AIDA (RS-Aminoindan-1,5-Dicarboxylic Acid)

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

Journal:

Doklady Biochemistry and Biophysics

Year:

2002

Language:

english

File:

PDF, 447 KB

english, 2002

86

Inverse Structure–Property Relationship Problem for the Case of a Correlation Equation Containing the Hosoya Index

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

Journal:

Doklady Chemistry

Year:

2001

Language:

english

File:

PDF, 40 KB

english, 2001

87

Molecular Modeling the Human A1 Adenosine Receptor and Study of the Mechanisms of Its Selective Ligand Binding

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

Journal:

Doklady Biochemistry and Biophysics

Year:

2002

Language:

english

File:

PDF, 134 KB

english, 2002

88

Comparative Analysis of the Ligand-Binding Sites of the Metabotropic Glutamate Receptors mGluR1–mGluR8

M. S. Belenikin, I. I. Baskin, G. Costantino, V. A. Palyulin, R. Pellicciari, N. S. Zefirov

Journal:

Doklady Biochemistry and Biophysics

Year:

2002

Language:

english

File:

PDF, 487 KB

english, 2002

89

Molecular Modeling of the Closed Forms of the Kainate-Binding Domains of Kainate Receptors and Qualitative Analysis of the Structure–Activity Relationships for Some Agonists

M. S. Belenikin, I. I. Baskin, G. Costantino, V. A. Palyulin, R. Pellicciari, N. S. Zefirov

Journal:

Doklady Biochemistry and Biophysics

Year:

2002

Language:

english

File:

PDF, 118 KB

english, 2002

90

Artificial neural network and fragmental approach in prediction of physicochemical properties of organic compounds

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

Journal:

Russian Chemical Bulletin

Year:

2003

Language:

english

File:

PDF, 296 KB

english, 2003

91

Molecular Modeling of the mGluR1 Metabotropic Glutamate Receptor Transmembrane Domain and Construction of the Model of Its Dimer

M. S. Belenikin, G. Costantino, V. A. Palyulin, R. Pellicciari, N. S. Zefirov

Journal:

Doklady Biochemistry and Biophysics

Year:

2003

Language:

english

File:

PDF, 158 KB

english, 2003

92

3D-Model of the Ion Channel of NMDA Receptor: Qualitative and Quantitative Modeling of the Blocker Binding

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

Journal:

Doklady Biochemistry and Biophysics

Year:

2004

Language:

english

File:

PDF, 285 KB

english, 2004

93

The Modeling of the Structure of the Cysteine-Rich Domain of Metabotropic Glutamate Receptors

M. S. Belenikin, V. A. Palyulin, N. S. Zefirov

Journal:

Doklady Biochemistry and Biophysics

Year:

2004

Language:

english

File:

PDF, 128 KB

english, 2004

94

The Study of the Mechanism of Binding of Human ML1A Melatonin Receptor Ligands Using Molecular Modeling

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

Journal:

Doklady Biochemistry and Biophysics

Year:

2004

Language:

english

File:

PDF, 176 KB

english, 2004

95

Molecular Modeling of N-Terminal Domains of NMDA-Receptor. Study of Ligand Binding to N-Terminal Domains

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

Journal:

Doklady Biochemistry and Biophysics

Year:

2004

Language:

english

File:

PDF, 200 KB

english, 2004

96

Fragmental descriptors in QSPR: flash point calculations

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

Journal:

Russian Chemical Bulletin

Year:

2003

Language:

english

File:

PDF, 284 KB

english, 2003

97

Virtual screening of organic molecule databases. Design of focused libraries of potential ligands of NMDA and AMPA receptors

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

Journal:

Russian Chemical Bulletin

Year:

2004

Language:

english

File:

PDF, 739 KB

english, 2004

98

QSPR: Application to Heat Capacity Calculation

A. A. Ivanova, V. A. Palyulin, A. N. Zefirov, N. S. Zefirov

Journal:

Russian Journal of Organic Chemistry

Year:

2004

Language:

english

File:

PDF, 191 KB

english, 2004

99

Synthesis and Molecular Structure of 1,5-Dimethyl-3,7-di-tert-butyl-3,7-diazabicyclo[3.3.1]nonan-9-one

Konstantin A. Potekhin, Olga I. Levina, Yurii T. Struchkov, Anna M. Svetlanova, Roza S. Idrisova, Vladimir A. Palyulin, Nicolai S. Zefirov

Journal:

Mendeleev Communications

Year:

1991

Language:

english

File:

PDF, 420 KB

english, 1991

100

One-step Synthesis of a Pentacyclic Structure. Novel Crown Compounds Incorporating 3,7-Diazabicyclo[3.3.1]nonane Moieties

Nikolai S. Zefirov, Vladimir A. Palyulin, Svetlana V. Chemodanova, Vyacheslav V. Samoshin

Journal:

Mendeleev Communications

Year:

1992

Language:

english

File:

PDF, 214 KB

english, 1992

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