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1

A Novel Automated Lazy Learning QSAR (ALL-QSAR) Approach: Method Development, Applications, and Virtual Screening of Chemical Databases Using Validated ALL-QSAR Models

Zhang, Shuxing, Golbraikh, Alexander, Oloff, Scott, Kohn, Harold, Tropsha, Alexander

Journal:

Journal of Chemical Information and Modeling

Year:

2006

Language:

english

File:

PDF, 350 KB

english, 2006

2

Lidar study of aerosol turbulence characteristics in the troposphere: Kolmogorov and non-Kolmogorov turbulence

Arkadi Zilberman, Ephim Golbraikh, Norman S. Kopeika, Alexander Virtser, Igor Kupershmidt, Yuri Shtemler

Journal:

Atmospheric Research

Year:

2008

Language:

english

File:

PDF, 610 KB

english, 2008

3

Quantitative structure - property relationship modeling of remote liposome loading of drugs

Ahuva Cern, Alexander Golbraikh, Aleck Sedykh, Alexander Tropsha, Yechezkel Barenholz, Amiram Goldblum

Journal:

Journal of Controlled Release

Year:

2012

Language:

english

File:

PDF, 3.86 MB

english, 2012

4

ChemInform Abstract: Molecular Dataset Diversity Indices and Their Applications to Comparison of Chemical Databases and QSAR Analysis.

Alexander Golbraikh

Journal:

Year:

2000

File:

PDF, 24 KB

2000

5

ChemInform Abstract: Novel Chirality Descriptors Derived from Molecular Topology.

Alexander Golbraikh, Danail Bonchev, Alexander Tropsha

Journal:

Year:

2001

File:

PDF, 24 KB

2001

6

Combinatorial QSAR Modeling of P-Glycoprotein Substrates

de Cerqueira Lima, Patricia, Golbraikh, Alexander, Oloff, Scott, Xiao, Yunde, Tropsha, Alexander

Journal:

Journal of Chemical Information and Modeling

Year:

2006

Language:

english

File:

PDF, 167 KB

english, 2006

7

Combinatorial QSAR Modeling of Specificity and Subtype Selectivity of Ligands Binding to Serotonin Receptors 5HT1E and 5HT1F

Wang, Xiang S., Tang, Hao, Golbraikh, Alexander, Tropsha, Alexander

Journal:

Journal of Chemical Information and Modeling

Year:

2008

Language:

english

File:

PDF, 848 KB

english, 2008

8

Application of Predictive QSAR Models to Database Mining: Identification and Experimental Validation of Novel Anticonvulsant Compounds

Shen, Min, Béguin, Cécile, Golbraikh, Alexander, Stables, James P., Kohn, Harold, Tropsha, Alexander

Journal:

Journal of Medicinal Chemistry

Year:

2004

Language:

english

File:

PDF, 250 KB

english, 2004

9

Application of Quantitative Structure–Activity Relationship Models of 5-HT 1A Receptor Binding to Virtual Screening Identifies Novel and Potent 5-HT 1A Ligands

Luo, Man, Wang, Xiang Simon, Roth, Bryan L., Golbraikh, Alexander, Tropsha, Alexander

Journal:

Journal of Chemical Information and Modeling

Year:

2014

Language:

english

File:

PDF, 2.17 MB

english, 2014

10

Discovery of Novel Antimalarial Compounds Enabled by QSAR-Based Virtual Screening

Zhang, Liying, Fourches, Denis, Sedykh, Alexander, Zhu, Hao, Golbraikh, Alexander, Ekins, Sean, Clark, Julie, Connelly, Michele C., Sigal, Martina, Hodges, Dena, Guiguemde, Armand, Guy, R. Kiplin, Tro

Journal:

Journal of Chemical Information and Modeling

Year:

2013

Language:

english

File:

PDF, 997 KB

english, 2013

11

A molecular mechanism for the cleavage of a disulfide bond as the primary function of agonist binding to G-protein-coupled receptors based on theoretical calculations supported by experiments

Wolfgang Brandt, Alexander Golbraikh, Michael Täger, Uwe Lendeckel

Journal:

Year:

1999

Language:

english

File:

PDF, 577 KB

english, 1999

12

A Novel Two-Step Hierarchical Quantitative Structure-Activity Relationship Modeling Work Flow for Predicting Acute Toxicity of Chemicals in Rodents

Hao Zhu, Lin Ye, Ann Richard, Alexander Golbraikh, Fred A. Wright, Ivan Rusyn and Alexander Tropsha

Journal:

Environmental Health Perspectives

Year:

2009

Language:

english

File:

PDF, 2.45 MB

english, 2009

13

Conformational features responsible for the binding of cyclic analogues of enkephalin to opioid receptors : II. Models of μ- and δ-receptor-bound structures for analogues containing Phe4

GREGORY V. NIKIFOROVICH, ALEXANDER A. GOLBRAIKH, MARK D. SHENDEROVICH, JURIS BALODIS

Journal:

Chemical Biology & Drug Design

Year:

1990

Language:

english

File:

PDF, 720 KB

english, 1990

14

Development, Validation, and Use of Quantitative Structure−Activity Relationship Models of 5-Hydroxytryptamine (2B) Receptor Ligands to Identify Novel Receptor Binders and Putative Valvulopathic Compounds among Common Drugs

Hajjo, Rima, Grulke, Christopher M., Golbraikh, Alexander, Setola, Vincent, Huang, Xi-Ping, Roth, Bryan L., Tropsha, Alexander

Journal:

Journal of Medicinal Chemistry

Year:

2010

Language:

english

File:

PDF, 2.17 MB

english, 2010

15

Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection

Alexander Golbraikh, Alexander Tropsha

Journal:

Molecular Diversity

Year:

2000

Language:

english

File:

PDF, 143 KB

english, 2000

16

Does Rational Selection of Training and Test Sets Improve the Outcome of QSAR Modeling?

Martin, Todd M., Harten, Paul, Young, Douglas M., Muratov, Eugene N., Golbraikh, Alexander, Zhu, Hao, Tropsha, Alexander

Journal:

Journal of Chemical Information and Modeling

Year:

2012

Language:

english

File:

PDF, 412 KB

english, 2012

17

Integrative Chemical–Biological Read-Across Approach for Chemical Hazard Classification

Low, Yen, Sedykh, Alexander, Fourches, Denis, Golbraikh, Alexander, Whelan, Maurice, Rusyn, Ivan, Tropsha, Alexander

Journal:

Chemical Research in Toxicology

Year:

2013

Language:

english

File:

PDF, 2.14 MB

english, 2013

18

Differentiation of AmpC beta-lactamase binders vs. decoys using classificationkNN QSAR modeling and application of the QSAR classifier to virtual screening

Jui-Hua Hsieh, Xiang S. Wang, Denise Teotico, Alexander Golbraikh, Alexander Tropsha

Journal:

Journal of Computer-Aided Molecular Design

Year:

2008

Language:

english

File:

PDF, 876 KB

english, 2008

19

Development and Validation of k -Nearest-Neighbor QSPR Models of Metabolic Stability of Drug Candidates

Shen, Min, Xiao, Yunde, Golbraikh, Alexander, Gombar, Vijay K., Tropsha, Alexander

Journal:

Journal of Medicinal Chemistry

Year:

2003

Language:

english

File:

PDF, 98 KB

english, 2003

20

Validation of protein-based alignment in 3D quantitative structure–activity relationships with CoMFA models

Alexander Golbraikh, Philippe Bernard, Jacques R. Chrétien

Journal:

European Journal of Medicinal Chemistry

Year:

2000

Language:

english

File:

PDF, 526 KB

english, 2000

21

Beware of q2!

Alexander Golbraikh, Alexander Tropsha

Journal:

Journal of Molecular Graphics and Modelling

Year:

2002

Language:

english

File:

PDF, 124 KB

english, 2002

22

ChemInform Abstract: Purine Nucleoside Analogues. Part 11. An Alternative Synthesis of N- and O-Alkyl Derivatives of 9- and 7-[(2-Acetoxyethoxy)methyl]-N2-acetylguanine.

Marina Madre, Natella Panchenko, Alexander Golbraikh, Regina Zhuk, Upendra K. Pandit, Jan Geenevasen, Gerrit-Jan Koomen

Journal:

Year:

1999

File:

PDF, 34 KB

1999

23

Conformational features responsible for binding of cyclic analogues of enkephalin to opioid receptors : I. Low-energy peptide backbone conformers of analogues containing Phe4

GREGORY V. NJKIFOROVICH, JURIS BALODIS, MARK D. SHENDEROVICH, ALEXANDER A. GOLBRAIKH

Journal:

Chemical Biology & Drug Design

Year:

1990

Language:

english

File:

PDF, 776 KB

english, 1990

24

Novel ligands for the human histamine H1 receptor: Synthesis, pharmacology, and comparative molecular field analysis studies of 2-dimethylamino-5-(6)-phenyl-1,2,3,4-tetrahydronaphthalenes

Ola M. Ghoneim, Jacqueline A. Legere, Alexander Golbraikh, Alexander Tropsha, Raymond G. Booth

Journal:

Bioorganic & Medicinal Chemistry

Year:

2006

Language:

english

File:

PDF, 1.02 MB

english, 2006

25

Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection

Alexander Golbraikh, Alexander Tropsha

Journal:

Journal of Computer-Aided Molecular Design

Year:

2002

Language:

english

File:

PDF, 143 KB

english, 2002

26

The study of turbulence in MHD flow generated by rotating and traveling magnetic fields

Kolesnichenko, Ilya, Pavlinov, Alexander, Golbraikh, Ephim, Frick, Peter, Kapusta, Arkadii, Mikhailovich, Boris

Journal:

Experiments in Fluids

Year:

2015

Language:

english

File:

PDF, 1.78 MB

english, 2015

27

Novel ZE-Isomerism Descriptors Derived from Molecular Topology and Their Application to QSAR Analysis.

Alexander Golbraikh, Danail Bonchev, Alexander Tropsha

Journal:

Year:

2002

File:

PDF, 26 KB

2002

28

Conformational features responsible for the binding of cyclic analogues of enkephalin to opioid receptors III. Probable binding conformations of μ-agonists with phenylalanine in position 3

MARK D. SHENDEROVICH, GREGORY V. NIKIFOROVICH, ALEXANDER A. GOLBRAIKH

Journal:

Chemical Biology & Drug Design

Year:

1991

Language:

english

File:

PDF, 911 KB

english, 1991

29

Hindered Energy Cascade in Highly Helical Isotropic Turbulence

Stepanov, Rodion, Golbraikh, Ephim, Frick, Peter, Shestakov, Alexander

Journal:

Physical Review Letters

Year:

2015

Language:

english

File:

PDF, 353 KB

english, 2015

30

A molecular mechanics study of the effect of substitution in position 1 on the conformational space of the oxytocin/vasopressin ring

Monika Tarnowska, Adam Liwo, Mark D. Shenderovich, Inta Liepiņa, Alexander A. Golbraikh, Zbigniew Grzonka, Anna Tempczyk

Journal:

Journal of Computer-Aided Molecular Design

Year:

1993

Language:

english

File:

PDF, 1.21 MB

english, 1993

31

Value of p ‐Value

Golbraikh, Alexander

Journal:

Molecular Informatics

Year:

2019

Language:

english

File:

PDF, 965 KB

english, 2019

32

A Novel Two-Step Hierarchical Quantitative Structure–Activity Relationship Modeling Work Flow for Predicting Acute Toxicity of Chemicals in Rodents

Zhu, Hao, Ye, Lin, Richard, Ann, Golbraikh, Alexander, Wright, Fred A., Rusyn, Ivan, Tropsha, Alexander

Journal:

Environmental Health Perspectives

Year:

2009

Language:

english

File:

PDF, 728 KB

english, 2009

33

Simple yet accurate prediction method for sublimation enthalpies of organic contaminants using their molecular structure

Mehdi Bagheri, Mehrdad Bagheri, Amir Hossein Gandomi, Alexander Golbraikh

Journal:

Thermochimica Acta

Year:

2012

Language:

english

File:

PDF, 891 KB

english, 2012

34

Multi-Descriptor Read Across (MuDRA): a simple and transparent approach for developing accurate QSAR models

Alves, Vinicius M, Golbraikh, Alexander, Capuzzi, Stephen Joseph, Liu, Kammy, Lam, Wai In, Korn, Daniel, Pozefsky, Diane, Andrade, Carolina Horta, Muratov, Eugene N., Tropsha, Alexander

Journal:

Journal of Chemical Information and Modeling

Year:

2018

Language:

english

File:

PDF, 1.35 MB

english, 2018

35

QSAR Modeling of α-Campholenic Derivatives with Sandalwood Odor.

Assia Kovatcheva, Gerhard Buchbauer, Alexander Golbraikh, Peter Wolschann

Journal:

Year:

2003

File:

PDF, 82 KB

2003

36

Combinatorial QSAR of Ambergris Fragrance Compounds.

Assia Kovatcheva, Alexander Golbraikh, Scott Oloff, Yun-De Xiao, Weifan Zheng, Peter Wolschann, Gerhard Buchbauer, Alexander Tropsha

Journal:

Year:

2004

File:

PDF, 54 KB

2004

37

Antitumor Agents. 213.† Modeling of Epipodophyllotoxin Derivatives Using Variable Selection k Nearest Neighbor QSAR Method

Xiao, Zhiyan, Xiao, Yun-De, Feng, Jun, Golbraikh, Alexander, Tropsha, Alexander, Lee, Kuo-Hsiung

Journal:

Journal of Medicinal Chemistry

Year:

2002

Language:

english

File:

PDF, 322 KB

english, 2002

38

Helical bottleneck effect in 3D homogeneous isotropic turbulence

Stepanov, Rodion, Golbraikh, Ephim, Frick, Peter, Shestakov, Alexander

Journal:

Fluid Dynamics Research

Year:

2017

Language:

english

File:

PDF, 441 KB

english, 2017

39

Quantitative Structure–activity Relationship Analysis of Pyridinone HIV-1 Reverse Transcriptase Inhibitors using thekNearest Neighbor Method and QSAR-based Database Mining

Jose Luis Medina-Franco, Alexander Golbraikh, Scott Oloff, Rafael Castillo, Alexander Tropsha

Journal:

Journal of Computer-Aided Molecular Design

Year:

2005

Language:

english

File:

PDF, 535 KB

english, 2005

40

Data Set Modelability by QSAR

Golbraikh, Alexander, Muratov, Eugene, Fourches, Denis, Tropsha, Alexander

Journal:

Journal of Chemical Information and Modeling

Year:

2014

Language:

english

File:

PDF, 527 KB

english, 2014

41

Predictive QSAR Modeling Workflow, Model Applicability Domains, and Virtual Screening

Tropsha, Alexander, Golbraikh, Alexander

Journal:

Current Pharmaceutical Design

Year:

2007

Language:

english

File:

PDF, 609 KB

english, 2007

42

QSAR Modeling of the Blood–Brain Barrier Permeability for Diverse Organic Compounds

Liying Zhang, Hao Zhu, Tudor I. Oprea, Alexander Golbraikh, Alexander Tropsha

Journal:

Pharmaceutical Research

Year:

2008

Language:

english

File:

PDF, 306 KB

english, 2008

43

Development of Quantitative Structure−Binding Affinity Relationship Models Based on Novel Geometrical Chemical Descriptors of the Protein−Ligand Interfaces

Zhang, Shuxing, Golbraikh, Alexander, Tropsha, Alexander

Journal:

Journal of Medicinal Chemistry

Year:

2006

Language:

english

File:

PDF, 361 KB

english, 2006

44

Conformational analysis of cyclic angiotensin II analogues

Juris Balodis, Alexander Golbraikh

Journal:

International Journal of Peptide Research and Therapeutics

Year:

1996

Language:

english

File:

PDF, 298 KB

english, 1996

45

On helical behavior of turbulence in the ship wake

GOLBRAIKH, Ephim, EIDELMAN, Alexander, SOLOVIEV, Alex

Journal:

Journal of Hydrodynamics, Ser. B

Year:

2013

Language:

english

File:

PDF, 689 KB

english, 2013

46

Quantitative Structure−Activity Relationship Analysis of Functionalized Amino Acid Anticonvulsant Agents Using k Nearest Neighbor and Simulated Annealing PLS Methods

Shen, Min, LeTiran, Arnaud, Xiao, Yunde, Golbraikh, Alexander, Kohn, Harold, Tropsha, Alexander

Journal:

Journal of Medicinal Chemistry

Year:

2002

Language:

english

File:

PDF, 142 KB

english, 2002

47

SPIE Proceedings [SPIE SPIE Optical Engineering + Applications - San Diego, CA (Sunday 2 August 2009)] Atmospheric Optics: Models, Measurements, and Target-in-the-Loop Propagation III - Imaging and communications through non-Kolmogorov turbulence

Kopeika, Norman S., Zilberman, Arkadi, Golbraikh, Ephim, Hammel, Stephen M., van Eijk, Alexander M. J., Vorontsov, Mikhail A.

Year:

2009

Language:

english

File:

PDF, 295 KB

english, 2009

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