List of works - Alexander Golbraikh

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

scientific article published on 01 April 1999

A novel automated lazy learning QSAR (ALL-QSAR) approach: method development, applications, and virtual screening of chemical databases using validated ALL-QSAR models

scientific article published on September 2006

A novel two-step hierarchical quantitative structure-activity relationship modeling work flow for predicting acute toxicity of chemicals in rodents

scientific article published on 03 April 2009

Antitumor agents. 213. Modeling of epipodophyllotoxin derivatives using variable selection k nearest neighbor QSAR method

scientific article published on May 2002

Application of predictive QSAR models to database mining: identification and experimental validation of novel anticonvulsant compounds

scientific article

Application of quantitative structure-activity relationship models of 5-HT1A receptor binding to virtual screening identifies novel and potent 5-HT1A ligands

scientific article published on 12 February 2014

Beware of q2!

scientific article (publication date: 2002)

Combinatorial QSAR modeling of P-glycoprotein substrates

scientific article published on 01 May 2006

Combinatorial QSAR modeling of specificity and subtype selectivity of ligands binding to serotonin receptors 5HT1E and 5HT1F.

scientific article

Combinatorial QSAR of ambergris fragrance compounds

scientific article published in March 2004

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

scientific article published on April 1991

Data set modelability by QSAR

scientific article

Development and validation of k-nearest-neighbor QSPR models of metabolic stability of drug candidates

scientific article

Development of quantitative structure-binding affinity relationship models based on novel geometrical chemical descriptors of the protein-ligand interfaces

scientific article published on May 2006

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

scientific article published in November 2010

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

scientific article

Discovery of novel antimalarial compounds enabled by QSAR-based virtual screening

scientific article published on 23 January 2013

Does rational selection of training and test sets improve the outcome of QSAR modeling?

scientific article published on 3 October 2012

Integrative chemical-biological read-across approach for chemical hazard classification

scientific article published on 5 August 2013

Molecular dataset diversity indices and their applications to comparison of chemical databases and QSAR analysis

scientific article published on 01 March 2000

Multi-Descriptor Read Across (MuDRA): A Simple and Transparent Approach for Developing Accurate Quantitative Structure–Activity Relationship Models

article

Novel ZE-isomerism descriptors derived from molecular topology and their application to QSAR analysis

scientific article published in July 2002

Novel chirality descriptors derived from molecular topology

scientific article published on 01 January 2001

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

scientific article published on 16 June 2006

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

scientific article

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

scientific article published on 01 January 2002

Predictive QSAR modeling workflow, model applicability domains, and virtual screening

scientific article

Probing of the receptor-binding sites of the H1 and H3 influenza A and influenza B virus hemagglutinins by synthetic and natural sialosides

scientific article published in September 1993

QSAR modeling of alpha-campholenic derivatives with sandalwood odor

scientific article published on 01 January 2003

QSAR modeling of datasets with enantioselective compounds using chirality sensitive molecular descriptors

scientific article published on 01 February 2005

QSAR modeling of the blood-brain barrier permeability for diverse organic compounds

scientific article

QSAR modeling using chirality descriptors derived from molecular topology

scientific article

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

scientific article published on December 2011

Quantitative structure-activity relationship analysis of functionalized amino acid anticonvulsant agents using k nearest neighbor and simulated annealing PLS methods

scientific article published on 01 June 2002

Quantitative structure-activity relationship analysis of pyridinone HIV-1 reverse transcriptase inhibitors using the k nearest neighbor method and QSAR-based database mining

scientific article

Rank-based ant system method for non-linear QSPR analysis: QSPR studies of the solubility parameter

scientific article published on 31 October 2011

Rational selection of training and test sets for the development of validated QSAR models

scientific article

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

article

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

scientific article

Value of p-Value

scientific article published on 12 June 2019

List of works by Alexander Golbraikh

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

A novel automated lazy learning QSAR (ALL-QSAR) approach: method development, applications, and virtual screening of chemical databases using validated ALL-QSAR models

A novel two-step hierarchical quantitative structure-activity relationship modeling work flow for predicting acute toxicity of chemicals in rodents

Antitumor agents. 213. Modeling of epipodophyllotoxin derivatives using variable selection k nearest neighbor QSAR method

Application of predictive QSAR models to database mining: identification and experimental validation of novel anticonvulsant compounds

Application of quantitative structure-activity relationship models of 5-HT1A receptor binding to virtual screening identifies novel and potent 5-HT1A ligands

Beware of q2!

Combinatorial QSAR modeling of P-glycoprotein substrates

Combinatorial QSAR modeling of specificity and subtype selectivity of ligands binding to serotonin receptors 5HT1E and 5HT1F.

Combinatorial QSAR of ambergris fragrance compounds

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

Data set modelability by QSAR

Development and validation of k-nearest-neighbor QSPR models of metabolic stability of drug candidates

Development of quantitative structure-binding affinity relationship models based on novel geometrical chemical descriptors of the protein-ligand interfaces

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

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

Discovery of novel antimalarial compounds enabled by QSAR-based virtual screening

Does rational selection of training and test sets improve the outcome of QSAR modeling?

Integrative chemical-biological read-across approach for chemical hazard classification

Molecular dataset diversity indices and their applications to comparison of chemical databases and QSAR analysis

Multi-Descriptor Read Across (MuDRA): A Simple and Transparent Approach for Developing Accurate Quantitative Structure–Activity Relationship Models

Novel ZE-isomerism descriptors derived from molecular topology and their application to QSAR analysis

Novel chirality descriptors derived from molecular topology

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

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

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

Predictive QSAR modeling workflow, model applicability domains, and virtual screening

Probing of the receptor-binding sites of the H1 and H3 influenza A and influenza B virus hemagglutinins by synthetic and natural sialosides

QSAR modeling of alpha-campholenic derivatives with sandalwood odor

QSAR modeling of datasets with enantioselective compounds using chirality sensitive molecular descriptors

QSAR modeling of the blood-brain barrier permeability for diverse organic compounds

QSAR modeling using chirality descriptors derived from molecular topology

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

Quantitative structure-activity relationship analysis of functionalized amino acid anticonvulsant agents using k nearest neighbor and simulated annealing PLS methods

Quantitative structure-activity relationship analysis of pyridinone HIV-1 reverse transcriptase inhibitors using the k nearest neighbor method and QSAR-based database mining

Rank-based ant system method for non-linear QSPR analysis: QSPR studies of the solubility parameter

Rational selection of training and test sets for the development of validated QSAR models

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

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

Value of p-Value