List of works - Vladimir Poroikov

(Q)SAR Models of HIV-1 Protein Inhibition by Drug-Like Compounds

scientific article published on 25 December 2019

20(th) EuroQSAR: Understanding Chemical-Biological Interactions.

scientific article published in June 2015

3-Amino-5-(indol-3-yl)methylene-4-oxo-2-thioxothiazolidine Derivatives as Antimicrobial Agents: Synthesis, Computational and Biological Evaluation

scientific article published on 01 September 2020

A QSAR and molecular modelling study towards new lead finding: polypharmacological approach to Mycobacterium tuberculosis.

scientific article published in October 2017

A new approach to QSAR modelling of acute toxicity†

article

A new statistical approach to predicting aromatic hydroxylation sites. Comparison with model-based approaches

scientific article published in November 2004

ADVERPred-Web Service for Prediction of Adverse Effects of Drugs.

scientific article published on 5 December 2017

Ameliorative effect of Curcumin on seizure severity, depression like behavior, learning and memory deficit in post-pentylenetetrazole-kindled mice

scientific article

AntiBac-Pred: A Web Application for Predicting Antibacterial Activity of Chemical Compounds

scientific article published on 12 November 2019

AntiHIV-Pred: web-resource for in silico prediction of anti-HIV/AIDS activity

scientific article published on 01 February 2020

Anticonvulsant activity and acute neurotoxic profile of Achyranthes aspera Linn

scientific article published on 14 March 2017

CYCLONET--an integrated database on cell cycle regulation and carcinogenesis

scientific article

Chemical Diversity of Soft Coral Steroids and Their Pharmacological Activities

scientific article published on 02 December 2020

Chemo- and bioinformatics resources for in silico drug discovery from medicinal plants beyond their traditional use: a critical review

scientific article

Collaborative development of predictive toxicology applications

scientific article

Comparative analysis of amino acid sequences from envelope proteins isolated from different hepatitis C virus variants: possible role of conservative and variable regions.

scientific article published in September 2000

Computer Evaluation of Drug Interactions with P-Glycoprotein

scientific article published on 01 February 2013

Computer evaluation of hidden potential of phytochemicals of medicinal plants of the traditional indian ayurvedic medicine

article

Computer-Aided Estimation of Biological Activity Profiles of Drug-Like Compounds Taking into Account Their Metabolism in Human Body

scientific article published on 11 October 2020

Computer-Aided Prediction of Rodent Carcinogenicity by PASS and CISOC-PSCT

article published in 2009

Computer-aided design and discovery of protein-protein interaction inhibitors as agents for anti-HIV therapy

scientific article published on 9 April 2014

Computer-aided discovery of anti-inflammatory thiazolidinones with dual cyclooxygenase/lipoxygenase inhibition

scientific article published on 27 February 2008

Computer-aided prediction and cytotoxicity evaluation of dithiocarbamates of 9,10-anthracenedione as new anticancer agents

scientific article

Computer-aided prediction for medicinal chemistry via the Internet.

scientific article

Computer-aided prediction of QT-prolongation

scientific article

Computer-aided rodent carcinogenicity prediction.

scientific article

Computer-aided selection of potential antihypertensive compounds with dual mechanism of action

scientific article

Correction: QSAR without borders

scientific article published on 22 May 2020

DIGEP-Pred: web service for in silico prediction of drug-induced gene expression profiles based on structural formula.

scientific article published on 5 June 2013

Data Mining Approach for Extraction of Useful Information About Biologically Active Compounds from Publications

scientific article published on 10 September 2019

Data and Text Mining Help Identify Key Proteins Involved in the Molecular Mechanisms Shared by SARS-CoV-2 and HIV-1

scientific article published on 26 June 2020

Design of new cognition enhancers: from computer prediction to synthesis and biological evaluation

scientific article

Design, synthesis and pharmacological evaluation of novel vanadium-containing complexes as antidiabetic agents

scientific article

Design, synthesis, computational and biological evaluation of new anxiolytics

scientific article published in December 2004

Directions in QSAR modeling for regulatory uses in OECD member countries, EU and in Russia.

scientific article published on April 2008

Discriminating between drugs and nondrugs by prediction of activity spectra for substances (PASS).

scientific article published in July 2001

Drug-drug interaction prediction using PASS

scientific article published on 04 September 2019

Endocrine disruption profile analysis of 11,416 chemicals from chemometrical tools

scientific article published in May 2007

Etoposide-Induced Apoptosis in Cancer Cells Can Be Reinforced by an Uncoupled Link between Hsp70 and Caspase-3

scientific article published on 25 August 2018

Evaluation of the local anaesthetic activity of 3-aminobenzo[d]isothiazole derivatives using the rat sciatic nerve model

scientific article published on 27 April 2008

Fragment-based design, docking, synthesis, biological evaluation and structure-activity relationships of 2-benzo/benzisothiazolimino-5-aryliden-4-thiazolidinones as cycloxygenase/lipoxygenase inhibitors

scientific article

Fragment-based lead design

article published in 2012

Functional classification of proteins based on projection of amino acid sequences: application for prediction of protein kinase substrates

scientific article

Highly oxygenated isoprenoid lipids derived from fungi and fungal endophytes: origin and biological activities

article

How good are publicly available web services that predict bioactivity profiles for drug repurposing?

scientific article published in October 2017

How to acquire new biological activities in old compounds by computer prediction.

scientific article

Identification of drug targets related to the induction of ventricular tachyarrhythmia through a systems chemical biology approach

scientific article published on 12 March 2015

Identification of drug-induced myocardial infarction-related protein targets through the prediction of drug-target interactions and analysis of biological processes

scientific article published on 18 June 2014

Improving (Q)SAR predictions by examining bias in the selection of compounds for experimental testing

scientific article published on 24 September 2019

In Silico Identification of Proteins Associated with Drug-induced Liver Injury Based on the Prediction of Drug-target Interactions

scientific article published on February 2017

In silico assessment of adverse drug reactions and associated mechanisms

scientific article published on 10 August 2015

In silico fragment-based drug design using a PASS approach.

scientific article

In silico method for identification of promising anticancer drug targets.

scientific article

Investigation of the structure and prediction of the biological activity of 1,3-bis(3-cyano-6,6-dimethyl- 2-oxo-5,6-dihydro-2H-pyran-4-yl)- 2-(4-methoxyphenyl)propane*

article published in 2009

MetaTox: Web Application for Predicting Structure and Toxicity of Xenobiotics' Metabolites.

scientific article published on 27 March 2017

Metabolism site prediction based on xenobiotic structural formulas and PASS prediction algorithm.

scientific article published on 17 January 2014

Molecular descriptor analysis of approved drugs using unsupervised learning for drug repurposing

scientific article published in 2021

Molecular property diagnostic suite (MPDS): Development of disease-specific open source web portals for drug discovery.

scientific article published in November 2017

Multi-omics "upstream analysis" of regulatory genomic regions helps identifying targets against methotrexate resistance of colon cancer.

scientific article

Multi-targeted natural products evaluation based on biological activity prediction with PASS.

scientific article

Natural peroxy anticancer agents

scientific article published on June 2007

Naturally occurring plant isoquinoline N-oxide alkaloids: their pharmacological and SAR activities

scientific article

Novel HIV-1 Integrase Inhibitor Development by Virtual Screening Based on QSAR Models

scientific article published on 13 August 2015

Novel antimicrobial agents' discovery among the steroid derivatives

scientific article published on 15 February 2019

OpenTox predictive toxicology framework: toxicological ontology and semantic media wiki-based OpenToxipedia

scientific article

PASS Targets: Ligand-based multi-target computational system based on a public data and naïve Bayes approach

scientific article

PASS biological activity spectrum predictions in the enhanced open NCI database browser

scientific article published on January 2003

PASS-assisted exploration of new therapeutic potential of natural products

PASS-based approach to predict HIV-1 reverse transcriptase resistance

scientific article

PASS-based prediction of metabolites detection in biological systems

scientific article published on 23 September 2019

PASS: identification of probable targets and mechanisms of toxicity†

article

Pharmacological profile of natural and synthetic compounds with rigid adamantane-based scaffolds as potential agents for the treatment of neurodegenerative diseases

scientific article published on 07 August 2020

Pharmacological repositioning of Achyranthes aspera as an antidepressant using pharmacoinformatic tools PASS and PharmaExpert: a case study with wet lab validation

scientific article published on 19 December 2017

Postgenomic chemistry (IUPAC Technical Report)

Predicting Biotransformation Potential from Molecular Structure

Prediction of Protein-ligand Interaction Based on Sequence Similarity and Ligand Structural Features

scientific article published on 31 October 2020

Prediction of biological activity profiles of cyanobacterial secondary metabolites.

scientific article published on October 2007

Prediction of biological activity spectra via the Internet.

scientific article published on October 2003

Prediction of metabolites of epoxidation reaction in MetaTox

scientific article

Prediction of protein functional specificity without an alignment

scientific article published in January 2006

Prediction of reacting atoms for the major biotransformation reactions of organic xenobiotics

scientific article published on 28 November 2016

QNA-based 'Star Track' QSAR approach.

scientific article published in October 2009

QSAR Modeling Using Large-Scale Databases: Case Study for HIV-1 Reverse Transcriptase Inhibitors

scientific article published on 29 June 2015

QSAR Modeling and Prediction of Drug-Drug Interactions

scientific article published on 15 December 2015

QSAR Modelling of Rat Acute Toxicity on the Basis of PASS Prediction

article

QSAR without borders

scientific article published on 01 May 2020

Quantitative prediction of antitarget interaction profiles for chemical compounds

scientific article published on 2 November 2012

Rational design of macrolides by virtual screening of combinatorial libraries generated through in silico manipulation of polyketide synthases.

scientific article published in March 2006

Revealing Medicinal Plants That Are Useful for the Comprehensive Management of Epilepsy and Associated Comorbidities through In Silico Mining of Their Phytochemical Diversity

scientific article published on 9 April 2015

Revealing pharmacodynamics of medicinal plants using in silico approach: A case study with wet lab validation

article

SOMP: web server for in silico prediction of sites of metabolism for drug-like compounds.

scientific article published on 11 February 2015

Study of local anesthetic activity of some derivatives of 3-amino-benzo-[d]-isothiazole.

scientific article published on October 2003

Synthesis and anticancer activity of quinopimaric and maleopimaric acids’ derivatives

scientific article

Synthesis and chemoinformatics analysis of N-aryl-β-alanine derivatives

article

Synthesis, antifungal activity and QSAR study of 2-arylhydroxynitroindoles

scientific article published on 19 July 2011

Tools for prediction of xenobiotics interaction with human cytochrome P450

Using systems medicine to identify a therapeutic agent with potential for repurposing in inflammatory bowel disease

scientific article published on 21 September 2020

Virtual screening of chemical compounds active against breast cancer cell lines based on cell cycle modelling, prediction of cytotoxicity and interaction with targets

scientific article published on 11 September 2015

Why relevant chemical information cannot be exchanged without disclosing structures

article by Dmitry Filimonov et al published September 2005 in Journal of Computer - Aided Molecular Design

List of works by Vladimir Poroikov

(Q)SAR Models of HIV-1 Protein Inhibition by Drug-Like Compounds

20(th) EuroQSAR: Understanding Chemical-Biological Interactions.

3-Amino-5-(indol-3-yl)methylene-4-oxo-2-thioxothiazolidine Derivatives as Antimicrobial Agents: Synthesis, Computational and Biological Evaluation

A QSAR and molecular modelling study towards new lead finding: polypharmacological approach to Mycobacterium tuberculosis.

A new approach to QSAR modelling of acute toxicity†

A new statistical approach to predicting aromatic hydroxylation sites. Comparison with model-based approaches

ADVERPred-Web Service for Prediction of Adverse Effects of Drugs.

Ameliorative effect of Curcumin on seizure severity, depression like behavior, learning and memory deficit in post-pentylenetetrazole-kindled mice

AntiBac-Pred: A Web Application for Predicting Antibacterial Activity of Chemical Compounds

AntiHIV-Pred: web-resource for in silico prediction of anti-HIV/AIDS activity

Anticonvulsant activity and acute neurotoxic profile of Achyranthes aspera Linn

CYCLONET--an integrated database on cell cycle regulation and carcinogenesis

Chemical Diversity of Soft Coral Steroids and Their Pharmacological Activities

Chemo- and bioinformatics resources for in silico drug discovery from medicinal plants beyond their traditional use: a critical review

Collaborative development of predictive toxicology applications

Comparative analysis of amino acid sequences from envelope proteins isolated from different hepatitis C virus variants: possible role of conservative and variable regions.

Computer Evaluation of Drug Interactions with P-Glycoprotein

Computer evaluation of hidden potential of phytochemicals of medicinal plants of the traditional indian ayurvedic medicine

Computer-Aided Estimation of Biological Activity Profiles of Drug-Like Compounds Taking into Account Their Metabolism in Human Body

Computer-Aided Prediction of Rodent Carcinogenicity by PASS and CISOC-PSCT

Computer-aided design and discovery of protein-protein interaction inhibitors as agents for anti-HIV therapy

Computer-aided discovery of anti-inflammatory thiazolidinones with dual cyclooxygenase/lipoxygenase inhibition

Computer-aided prediction and cytotoxicity evaluation of dithiocarbamates of 9,10-anthracenedione as new anticancer agents

Computer-aided prediction for medicinal chemistry via the Internet.

Computer-aided prediction of QT-prolongation

Computer-aided rodent carcinogenicity prediction.

Computer-aided selection of potential antihypertensive compounds with dual mechanism of action

Correction: QSAR without borders

DIGEP-Pred: web service for in silico prediction of drug-induced gene expression profiles based on structural formula.

Data Mining Approach for Extraction of Useful Information About Biologically Active Compounds from Publications

Data and Text Mining Help Identify Key Proteins Involved in the Molecular Mechanisms Shared by SARS-CoV-2 and HIV-1

Design of new cognition enhancers: from computer prediction to synthesis and biological evaluation

Design, synthesis and pharmacological evaluation of novel vanadium-containing complexes as antidiabetic agents

Design, synthesis, computational and biological evaluation of new anxiolytics

Directions in QSAR modeling for regulatory uses in OECD member countries, EU and in Russia.

Discriminating between drugs and nondrugs by prediction of activity spectra for substances (PASS).

Drug-drug interaction prediction using PASS

Endocrine disruption profile analysis of 11,416 chemicals from chemometrical tools

Etoposide-Induced Apoptosis in Cancer Cells Can Be Reinforced by an Uncoupled Link between Hsp70 and Caspase-3

Evaluation of the local anaesthetic activity of 3-aminobenzo[d]isothiazole derivatives using the rat sciatic nerve model

Fragment-based design, docking, synthesis, biological evaluation and structure-activity relationships of 2-benzo/benzisothiazolimino-5-aryliden-4-thiazolidinones as cycloxygenase/lipoxygenase inhibitors

Fragment-based lead design

Functional classification of proteins based on projection of amino acid sequences: application for prediction of protein kinase substrates

Highly oxygenated isoprenoid lipids derived from fungi and fungal endophytes: origin and biological activities

How good are publicly available web services that predict bioactivity profiles for drug repurposing?

How to acquire new biological activities in old compounds by computer prediction.

Identification of drug targets related to the induction of ventricular tachyarrhythmia through a systems chemical biology approach

Identification of drug-induced myocardial infarction-related protein targets through the prediction of drug-target interactions and analysis of biological processes

Improving (Q)SAR predictions by examining bias in the selection of compounds for experimental testing

In Silico Identification of Proteins Associated with Drug-induced Liver Injury Based on the Prediction of Drug-target Interactions

In silico assessment of adverse drug reactions and associated mechanisms

In silico fragment-based drug design using a PASS approach.

In silico method for identification of promising anticancer drug targets.

Investigation of the structure and prediction of the biological activity of 1,3-bis(3-cyano-6,6-dimethyl- 2-oxo-5,6-dihydro-2H-pyran-4-yl)- 2-(4-methoxyphenyl)propane*

MetaTox: Web Application for Predicting Structure and Toxicity of Xenobiotics' Metabolites.

Metabolism site prediction based on xenobiotic structural formulas and PASS prediction algorithm.

Molecular descriptor analysis of approved drugs using unsupervised learning for drug repurposing

Molecular property diagnostic suite (MPDS): Development of disease-specific open source web portals for drug discovery.

Multi-omics "upstream analysis" of regulatory genomic regions helps identifying targets against methotrexate resistance of colon cancer.

Multi-targeted natural products evaluation based on biological activity prediction with PASS.

Natural peroxy anticancer agents

Naturally occurring plant isoquinoline N-oxide alkaloids: their pharmacological and SAR activities

Novel HIV-1 Integrase Inhibitor Development by Virtual Screening Based on QSAR Models

Novel antimicrobial agents' discovery among the steroid derivatives

OpenTox predictive toxicology framework: toxicological ontology and semantic media wiki-based OpenToxipedia

PASS Targets: Ligand-based multi-target computational system based on a public data and naïve Bayes approach

PASS biological activity spectrum predictions in the enhanced open NCI database browser

PASS-assisted exploration of new therapeutic potential of natural products

PASS-based approach to predict HIV-1 reverse transcriptase resistance

PASS-based prediction of metabolites detection in biological systems

PASS: identification of probable targets and mechanisms of toxicity†

Pharmacological profile of natural and synthetic compounds with rigid adamantane-based scaffolds as potential agents for the treatment of neurodegenerative diseases

Pharmacological repositioning of Achyranthes aspera as an antidepressant using pharmacoinformatic tools PASS and PharmaExpert: a case study with wet lab validation

Postgenomic chemistry (IUPAC Technical Report)

Predicting Biotransformation Potential from Molecular Structure

Prediction of Protein-ligand Interaction Based on Sequence Similarity and Ligand Structural Features

Prediction of biological activity profiles of cyanobacterial secondary metabolites.

Prediction of biological activity spectra via the Internet.

Prediction of metabolites of epoxidation reaction in MetaTox