List of works - Dmitry Filimonov

A Computational Approach for the Prediction of HIV Resistance Based on Amino Acid and Nucleotide Descriptors

article

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

A possible mechanism of probucol and cholesterol interaction

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

scientific article published on 5 December 2017

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

scientific article published on 12 November 2019

Application of molecular descriptors for recognition of phosphorylation sites in amino acid sequences

scientific article published in October 2017

Assessment of the cardiovascular adverse effects of drug-drug interactions through a combined analysis of spontaneous reports and predicted drug-target interactions

scientific article published on 19 July 2019

CLC-Pred: A freely available web-service for in silico prediction of human cell line cytotoxicity for drug-like compounds.

scientific article published on 25 January 2018

Capacities of computer evaluation of hidden potential of phytochemicals of medicinal plants of the traditional Indian Ayurvedic medicine

article

Collaborative development of predictive toxicology applications

scientific article

Computational prediction of human immunodeficiency resistance to reverse transcriptase inhibitors

scientific article published in October 2017

Computer Aided Predicting the Biological Activity Spectra and Experimental Testing of New Thiazole Derivatives

scholarly article by Athina Geronikaki et al published January 1999 in QSAR and Combinatorial Science

Computer aided prediction of biological activity spectra: evaluating versus known and predicting of new activities for thiazole derivatives

scientific article published on May 2002

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

article

Computer search for molecular mechanisms of ulcerogenic action of non-steroidal anti-inflammatory drugs

scholarly article published March 2013

Computer search for molecular mechanisms of ulcerogenic action of nonsteroidal antiinflammatory drugs

scientific article published on January 2014

Computer-Aided Estimation of Synthetic CompoundsSimilarity with Endogenous Bioregulations

scholarly article by Yulia Borodina et al published October 1998 in QSAR and Combinatorial Science

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

scientific article published on 27 February 2008

Computer-aided prediction of QT-prolongation

scientific article

Computer-aided prediction of receptor profile for drug-like compounds.

scientific article published on May 2002

Computer-aided prediction of xenobiotic metabolism in the human body

article published in 2016

Computer-aided rodent carcinogenicity prediction.

scientific article

Computer-assisted search and optimization of new human immunodeficiency virus integrase inhibitors

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

scientific article

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

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

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

scientific article

How to Achieve Better Results Using PASS-Based Virtual Screening: Case Study for Kinase Inhibitors.

scientific article

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 acute toxicity in rodents

article

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

scientific article

In silico method for identification of promising anticancer drug targets.

scientific article

In vitro interactions of abiraterone, erythromycin, and CYP3A4: implications for drug-drug interactions

scientific article published on 05 August 2019

Integral estimation of xenobiotics’ toxicity with regard to their metabolism in human organism

article

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

Metatox - Web application for generation of metabolic pathways and toxicity estimation

scientific article published on 01 February 2019

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

scientific article

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

scientific article

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

PASS: prediction of activity spectra for biologically active substances

scientific article published on 01 August 2000

Predicting Biotransformation Potential from Molecular Structure

Prediction of Drug-Drug Interactions Related to Inhibition or Induction of Drug-Metabolizing Enzymes

scientific article published on 01 January 2019

Prediction of amino acid positions specific for functional groups in a protein family based on local sequence similarity

scientific article published on 8 November 2015

Prediction of biological activity profiles of cyanobacterial secondary metabolites.

scientific article published on October 2007

Prediction of biological activity spectra for substances: evaluation on the diverse sets of drug-like structures.

scientific article

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 Prediction of Sites of Metabolism.

scientific article published in December 2017

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 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

ROSC-Pred: web-service for rodent organ-specific carcinogenicity prediction

scientific article published on 23 October 2017

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

scientific article

Recognition of protein function using the local similarity

scientific article published in August 2008

Robustness of biological activity spectra predicting by computer program PASS for noncongeneric sets of chemical compounds.

scientific article

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

scientific article published on 11 February 2015

Tools for prediction of xenobiotics interaction with human cytochrome P450

Top 200 medicines: can new actions be discovered through computer-aided prediction?

scientific article published on January 2001

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

[Determination of Amino Acid Residues Responsible for Specific Interaction of Protein Kinases with Small Molecule Inhibitors]

scientific article published on 01 May 2018

[Discovering new antiretroviral compounds in "Big Data" chemical space of the SAVI library]

scientific article published on 01 February 2019

[Xenobiotic toxicity prediction combined with xenobiotic metabolism prediction in the human body]

scientific article published on 01 February 2019

List of works by Dmitry Filimonov

A Computational Approach for the Prediction of HIV Resistance Based on Amino Acid and Nucleotide Descriptors

A new approach to QSAR modelling of acute toxicity†

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

A possible mechanism of probucol and cholesterol interaction

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

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

Application of molecular descriptors for recognition of phosphorylation sites in amino acid sequences

Assessment of the cardiovascular adverse effects of drug-drug interactions through a combined analysis of spontaneous reports and predicted drug-target interactions

CLC-Pred: A freely available web-service for in silico prediction of human cell line cytotoxicity for drug-like compounds.

Capacities of computer evaluation of hidden potential of phytochemicals of medicinal plants of the traditional Indian Ayurvedic medicine

Collaborative development of predictive toxicology applications

Computational prediction of human immunodeficiency resistance to reverse transcriptase inhibitors

Computer Aided Predicting the Biological Activity Spectra and Experimental Testing of New Thiazole Derivatives

Computer aided prediction of biological activity spectra: evaluating versus known and predicting of new activities for thiazole derivatives

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

Computer search for molecular mechanisms of ulcerogenic action of non-steroidal anti-inflammatory drugs

Computer search for molecular mechanisms of ulcerogenic action of nonsteroidal antiinflammatory drugs

Computer-Aided Estimation of Synthetic CompoundsSimilarity with Endogenous Bioregulations

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

Computer-aided prediction of QT-prolongation

Computer-aided prediction of receptor profile for drug-like compounds.

Computer-aided prediction of xenobiotic metabolism in the human body

Computer-aided rodent carcinogenicity prediction.

Computer-assisted search and optimization of new human immunodeficiency virus integrase inhibitors

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

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

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

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

How to Achieve Better Results Using PASS-Based Virtual Screening: Case Study for Kinase Inhibitors.

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 acute toxicity in rodents

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

In silico method for identification of promising anticancer drug targets.

In vitro interactions of abiraterone, erythromycin, and CYP3A4: implications for drug-drug interactions

Integral estimation of xenobiotics’ toxicity with regard to their metabolism in human organism

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

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

Metatox - Web application for generation of metabolic pathways and toxicity estimation

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

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

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†

PASS: prediction of activity spectra for biologically active substances

Predicting Biotransformation Potential from Molecular Structure

Prediction of Drug-Drug Interactions Related to Inhibition or Induction of Drug-Metabolizing Enzymes

Prediction of amino acid positions specific for functional groups in a protein family based on local sequence similarity

Prediction of biological activity profiles of cyanobacterial secondary metabolites.

Prediction of biological activity spectra for substances: evaluation on the diverse sets of drug-like structures.

Prediction of biological activity spectra via the Internet.

Prediction of metabolites of epoxidation reaction in MetaTox

Prediction of protein functional specificity without an alignment

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

QNA-Based Prediction of Sites of Metabolism.

QNA-based 'Star Track' QSAR approach.

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

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

QSAR without borders

Quantitative prediction of antitarget interaction profiles for chemical compounds

ROSC-Pred: web-service for rodent organ-specific carcinogenicity prediction

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

Recognition of protein function using the local similarity

Robustness of biological activity spectra predicting by computer program PASS for noncongeneric sets of chemical compounds.

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

Tools for prediction of xenobiotics interaction with human cytochrome P450

Top 200 medicines: can new actions be discovered through computer-aided prediction?

Why relevant chemical information cannot be exchanged without disclosing structures

[Determination of Amino Acid Residues Responsible for Specific Interaction of Protein Kinases with Small Molecule Inhibitors]

[Discovering new antiretroviral compounds in "Big Data" chemical space of the SAVI library]