A5029121475- Computational Drug Discovery Methods
- Pharmacogenetics and Drug Metabolism
- Metabolomics and Mass Spectrometry Studies
- Synthesis and biological activity
- Analytical Chemistry and Chromatography
- HIV/AIDS drug development and treatment
- Bioinformatics and Genomic Networks
- HIV Research and Treatment
- Microbial Natural Products and Biosynthesis
- Protein Structure and Dynamics
- Biomedical Text Mining and Ontologies
- Marine Sponges and Natural Products
- Cholinesterase and Neurodegenerative Diseases
- Click Chemistry and Applications
- Phytochemistry and Biological Activities
- Machine Learning in Materials Science
- RNA and protein synthesis mechanisms
- Machine Learning in Bioinformatics
- vaccines and immunoinformatics approaches
- Receptor Mechanisms and Signaling
- Medicinal Plants and Bioactive Compounds
- Hepatitis C virus research
- Pharmacological Effects of Natural Compounds
- Synthesis and Characterization of Heterocyclic Compounds
- Genetics, Bioinformatics, and Biomedical Research
Institute of Biomedical Chemistry
2016-2025
Bioinformatics Institute
2015-2024
Lomonosov Moscow State University
2019-2022
Helmholtz Zentrum München
2021
Université de Strasbourg
2021
University of North Carolina at Chapel Hill
2021
Russian Academy of Sciences
2004-2019
The University of Texas Southwestern Medical Center
2019
Peter the Great St. Petersburg Polytechnic University
2019
Institute of Evolutionary Physiology and Biochemistry
2019
The concept of the biological activity spectrum was introduced to describe properties biologically active substances. PASS (prediction spectra for substances) software product, which predicts more than 300 pharmacological effects and biochemical mechanisms on basis structural formula a substance, may be efficiently used find new targets (mechanisms) some ligands and, conversely, reveal targets. We have developed WWW interface software. A server on-line prediction substances has been constructed.
The method for QSAR modelling of rat acute toxicity based on the combination QNA (Quantitative Neighbourhoods Atoms) descriptors, PASS (Prediction Activity Spectra Substances) predictions and self-consistent regression (SCR) is presented. predicted biological activity profiles are used as independent input variables with SCR. models were developed using LD50 values compounds tested rats four types administration (oral, intravenous, intraperitoneal, subcutaneous). proposed was evaluated set...
In silico methods of phenotypic screening are necessary to reduce the time and cost experimental in vivo anticancer agents through dozens millions natural synthetic chemical compounds. We used previously developed PASS (Prediction Activity Spectra for Substances) algorithm create validate classification SAR models predicting cytotoxicity chemicals against different types human cell lines using ChEMBL data. A training set from 59,882 structures compounds was created based on data (IG50, IC50,...
Background: Endocrine disrupting chemicals (EDCs) are xenobiotics that mimic the interaction of natural hormones and alter synthesis, transport, or metabolic pathways. The prospect EDCs causing adverse health effects in humans wildlife has led to development scientific regulatory approaches for evaluating bioactivity. This need is being addressed using high-throughput screening (HTS) vitro computational modeling. Objectives: In support Disruptor Screening Program, U.S. Environmental...
The computer system PASS provides simultaneous prediction of several hundreds biological activity types for any drug-like compound. is based on the analysis structure-activity relationships training set including more than 30000 known biologically active compounds. In this paper we investigate influence accuracy predicting with by (a) reduction number structures in and (b) activities set. compounds from MDDR database are used to create heterogeneous evaluation sets. We demonstrate that...
The application of the program PASS (Prediction Activity Spectra for Substances) to about 250 000 compounds NCI Open Database and incorporation over 64 million predictions in Enhanced Browser are described. A total 565 different types activity included, encompassing general pharmacological effects, specific mechanisms action, known toxicities, others. Application this Web-based service prediction activities kinds "Angiogenesis inhibitor," "Antiviral (HIV)", a set that can be associated with...
New anti-inflammatory agents possessing dual cyclooxygenase/lipoxygenase (COX/LOX) inhibition were discovered by computer-aided prediction of biological activity for 573 virtually designed chemical compounds. Prediction was performed PASS, and results analyzed with PharmaExpert software. Nine 2-(thiazole-2-ylamino)-5-phenylidene-4-thiazolidinone derivatives differing the phenyl group substitution selected synthesis experimental testing as potential COX/LOX inhibitors. Eight tested compounds...
An essential characteristic of chemical compounds is their biological activity since its presence can become the basis for use substance therapeutic purposes, or, on contrary, limit possibilities practical application due to manifestation side action and toxic effects. Computer assessment spectra makes it possible determine most promising directions study pharmacological particular substances, filter out potentially dangerous molecules at early stages research. For more than 25 years, we...
Experimentally found gene expression profiles are used to solve different problems in pharmaceutical studies, such as drug repositioning, resistance, toxicity and drug-drug interactions. A special web service, DIGEP-Pred, for prediction of drug-induced changes based on structural formulae chemicals has been developed. Structure-activity relationships were determined by Prediction Activity Spectra Substances (PASS) software. Comparative Toxicogenomics Database with data the known was create...
In vitro cell-line cytotoxicity is widely used in the experimental studies of potential antineoplastic agents and evaluation safety drug discovery. silico estimation against hundreds tumor cell lines dozens normal considerably reduces time costs development assessment new pharmaceutical agent perspectives. 2018, we developed first freely available web application (CLC-Pred) for qualitative prediction 278 27 based on structural formulas 59,882 compounds. Here, present a version this...
A new method for assessment of molecular similarity based on original description chemical structure is discussed. The accuracy obtained with this compared that the results four other approaches. same evaluation set used to predict: (a) boiling point 139 hydrocarbons and (b) mutagenicity 15 nitrosamines. show proposed provides reasonable appraisal both properties, but prediction more accurate in as alternatives.
Using the computer system PASS (prediction of activity spectra for substances), which predicts simultaneously several hundreds biological activities, a training set discriminating between drugs and nondrugs is created. For set, two subsets databases (a subset World Drug Index, WDI, vs Available Chemicals Directory, ACD) are used. The high value prediction accuracy shows that chemical descriptors algorithms used in provide highly robust structure-activity relationships reliable predictions....
Present review describes research on novel natural cyclobutane-containing alkaloids isolated from terrestrial and marine species.More than 60 biological active compounds have been confirmed to antimicrobial, antibacterial, antitumor, other activities.The structures, synthesis, origins, activities of a selection cyclobutanecontaining are reviewed.With the computer program PASS some additional also predicted, which point toward new possible applications these compounds.This emphasizes role as...