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27 April 2017Meet with the members of Way2Drug Team at the ITEM seminar that will be held in Fraunhofer-Institut für Toxikologie und Experimentelle Medizin, Hannover, Germany, at 14:00 on April 27, 2017. Prof. Dr. Vladimir Poroikov: "OUR EXPERIENCE IN COMPUTER-AIDED DRUG DISCOVERY: METHODS AND APPLICATIONS". (PDF)
26 April 2017Meet with the members of Way2Drug Team at a guest lecture that will be held in old library of Technische Universität Braunschweig, Braunschweig, Germany, on April 26, 2017. Prof. Dr. Vladimir Poroikov: "Computer-aided drug discovery: Methods and Applications". (PDF)
11 April 2017Meet with the members of Way2Drug Team at the XXII Symposium "Bioinformatics and Computer-Aided Drug Discovery", which is held in the framework of the XXIV Russian National Congress “Man and Medicines” in Moscow, Russia on April 10-13, 2017. (Link | Presentations)
10 March 2017Meet with the members of Way2Drug Team at the Seminar that will be held in Room 135, Building 2, Ivane Javakhishvili Tbilisi State University, Tbilisi, Georgia, on March 10, 2017 at 15:00. Vladimir Poroikov "Novel Approaches for Computer-Aided Drug Discovery". (Link)
27 February 2017Meet with the members of Way2Drug Team at the Seminar that will be held in the M.V. Dorogov Center for Transfer of Pharmaceutical Technologies, Yaroslavl on February 27, 2017. Vladimir Poroikov "Computer-aided approaches to drug repurposing". (Link)
22 February 2017Meet with the members of Way2Drug Team at the International Congress "Biotechnology: State of the Art and Perspectives". Dmitry Druzhilovsky “Ligand-based approach to drug repurposing at the Way2Drug platform”. (Link)
3 February 2017Meet with the members of Way2Drug Team at the Seminar that will be held in EMBL Hamburg on February 3, 2017. Vladimir Poroikov "Novel Approaches for Computer Aided Drug Discovery". (Seminars)
25 September 2017Meet with the members of Way2Drug Team at the 3rd Russian Conference on Medicinal Chemistry. (Link)
25 January 2017Read novel publications prepared with utilization of our PASS CLC Pred web-service (Maiti P. et al., 2016; Nand M. et al., 2016; Thomas A. et al., 2016).
26 September 2016Meet with the members of Way2Drug Team at the XX Mendeleev Congress on General and Applied Chemistry, which is held in Ekaterinburg, Russia on September 26-30, 2016. (Program | Abstract 1 | Abstract 2)
4 September 2016Meet with the members of Way2Drug Team at the 21st European Symposium on Quantitative Structure-Activity Relationship in Verona, Italy on September 4-8, 2016. (Link |Program)
Tarasova O.A. How to increase the concordance of the experimental data for QSAR modeling: case study for HIV-1 reverse transcriptase inhibitors – Oral talk. (Abstract).
Druzhilovskiy D.S. Way2Drug – revealing hidden potential in traditional indian medicine ayurveda – Poster. (Abstract).
Filimonov D.A. Comprehensive assessment of the toxicity of xenobiotics taking into account their metabolism in the human organism – Poster. (Abstract).
Pogodin P.V. PASS Targets: a new web-service for prediction of interactions between the drug-like compounds and human protein targets – Poster. (Abstract).
Rudik A.V. Web service for predicting structure and toxicity of xenobiotics’ metabolites – Poster. (Abstract).
Tarasova O.A. Integrated ligand and structure based approach to the search of the HIV-1 reverse transcriptase inhibitors – Poster. (Abstract).
29 August 2016Meet with the members of WAY2DRUG Team at the 10th anniversary International Multiconference on Bioinformatics of Genome Regulation and Structure\Systems Biology – BGRS\SB-2016. It will be held from August 29 to September 2, 2016 in Novosibirsk, Russia. (Link |Program)
Ivanov S.M. Identification of proteins associated with drug-induced liver injury using in silico prediction of drug-target interactions. – Oral talk. (Abstract).
Karasev D.A. Based on the local sequence similarity method for prediction of amino acid positions related to the protein-ligand specificity. – Poster. (Abstract).
Poroikov V.V. Computer-aided drug repurposing: new uses for old drugs or filling gaps in biomedical knowledge. – Oral talk. (Abstract).
Tarasova O.A. Fighting with HIV-1 resistance to reverse transcriptase inhibitors by computer-aided approach. – Poster. (Abstract).
11 July 2016Meet with the members of Way2Drug Team at the International Scientific-Practical Courses "Medical Crop Science and Modern Pharmaceutical Industry", which is held in the framework of International Conference “PhytoPharm-2016” in St.-Petersburg, Russia on July 11-12, 2016. (Program | Presentation)
27 June 2016Meet with the members of Way2Drug Team at the Chemoinformatics Strasbourg Summer School 2016, which is held in Strasbourg, France on June 27 - July 1, 2016. ( Program | Presentation | Photo)
13 April 2016Meet with the members of Way2Drug Team at the NIH – RFBR Collaborative Research Partnership Workshop in St.-Petersburg, Russia on April 13-15, 2016. (Program | Presentation)
12 April 2016Meet with the members of Way2Drug Team at the XXII Symposium "Bioinformatics and Computer-Aided Drug Discovery", which is held in the framework of the XXIII Russian National Congress “Man and Medicines” in Moscow, Russia on April 12-14, 2016. (Link Program | Presentation)
Dmitriev A.V. Prediction of reaction position for first and second phase xenobiotics metabolism. – Oral talk. (Abstract in Russian).
Filimonov D.A. PASS affinities or is naive method of obtaining «naive bayes» (Q)SAR estimates. – Oral talk. (Abstract in Russian).
Lagunin A.A. QSAR modeling and prediction drud-drug interaction – Oral talk. (Abstract in Russian).
Karasev D.A. Determination of amino acid residues that influence selectivity to the human protein kinase inhibitors. – Oral talk. (Abstract in Russian).
Konova V.I. Web service for in silico prediction of cytotoxic effect of chemical compounds in non-transformed and cancer human cell lines. - Oral talk. (Abstract in Russian).
13 January 2016Meet with the members of Way2Drug Team at the Mathematical Modelling Workshop "Current and Future Perspectives of micro- and macro modelling of infectious diseases: from system biology to control and dynamics" in Riga, Latvia on January 13-15, 2016. (Program | Presentation)
9 December 2016Meet with the members of Way2Drug Team at the Symposium “e-Pharma – IT” in Moscow, Russia on December 9th, 2015. (Russia). (Link | Program)
31 August - 3 September 2015Meet with the members of Way2Drug Team at the V International Conference CBC201 the Chemistry of Heterocyclic Compounds. Modern aspects. It will be held from August 31 to September 3, 2015 Saint-Petersburg (Russia). (Link)
18 August 2015Meet with the members of Way2Drug Team at the III Summer School “Current Methods of Experimental Biophysics”, Moscow, Russia, August 24-29, 2015.(Link)
10 August 2015Our new publication: In silico assessment of adverse drug reactions and associated mechanisms, Drug Discovery Today. Available online 10 August 2015.(Link)
6-9 July 2015Meet with the members of Way2Drug Team at the Second Summer Kazan School on Chemoinformatics (KSSCI-2015), Kazan, Russia, July 6-9, 2015.(Link)
5 July 2015Meet with the members of Way2Drug Team at the Second Russian Conference on Medicinal Chemistry (MedChemRussia-2015), Novosibirsk, Russia, July 5-10, 2015.(Link)
5 June 2015Our new publication: QSAR Modeling Using Large-Scale Databases: Case Study for HIV-1 Reverse Transcriptase Inhibitors, Journal of Chemical Information and Modeling, 2015, 55: 1388.(Link)
12 April 2015A newly identified small molecule increases the rate of tissue regeneration in the colon, liver, and bone marrow of mice. With further testing and development, such a compound could lead to therapies that would help patients heal tissues damaged by disease or excised through surgery.
The new strategy boosts levels of PGE2 through another mechanism: by inhibiting an enzyme that breaks it down. The approach was devised by Sanford D. Markowitz and Stanton L. Gerson of Case Western Reserve University; Joseph M. Ready, Bruce Posner, and James K. V. Willson of the University of Texas Southwestern Medical Center, Dallas; and coworkers (Science 2015, DOI: 10.1126/science.aaa2340).
The team used high-throughput screening to find SW033291 [1], a small molecule that inhibits a key prostaglandin-degrading enzyme, 15-hydroxyprostaglandin dehydrogenase. Administering the agent to mice doubled levels of PGE2 in their bodies, doubled rates of tissue regeneration in their colons and livers, and made bone marrow reconstitution faster. The researchers next plan to test an easier-to-administer version of the molecule for toxicity in animals and, if that compound appears safe, they hope to apply to the Food & Drug Administration to start testing it in people, Markowitz says.
Prediction of biological activity spectra with computer program PASS [2] for compound No. SW03391 provides the following estimates:
Pa is the probability to be "active, Pi is the probability to be "inactive".
Meet with the members of Way2Drug Team at the XXI Symposium "Bioinformatics and Computer-Aided Drug Discovery" at the XXII Russian National Congress "Men and Drugs", Moscow, April 6-10, 2015. (Link)
23 March 2015Meet with the members of Way2Drug Team at the Open Skolkovo University Program "Pharma’s cool" - Opening lecture of Prof. Vladimir Poroikov "Drug Discovery: Science, Art, and Business". (Link)
18 March 2015Meet with the members of Way2Drug Team at the Bioinformatics Section of the VIII Moscow International Congress "Biotechnology: State of the Art and Prospects of Development", Moscow March 17-20, 2015. (Link)
Analysis of pharmacological potential of natural compounds on the basis of chemo- and bioinformatics – Poster at the Exhibition (in Russian).
Pogodin P.V. Clusterization of human protein kinases based on selectivity of sub-micromolar inhibitors – Oral talk. (Abstract).
Karasev D.A. Prediction of the inhibitor specificity to protein kinases based on the amino acid sequences – Poster. (Abstract).
12 March 2015"Identification of drug targets related to the induction of ventricular tachyarrhythmia through systems chemical biology approach" – new publication of Way2Drug Team in Toxicological Sciences. (Link)
11 February 2015First release of SOMP - web-server of Way2Drug Team for in silico prediction of sites of metabolism for drug-like compounds. (Link)
15 January 2015Elucidation of pharmacological potential for naturally occurring plant isoquinoline N-oxide alkaloids by PASS predictions. (Link)
15 November 2014Based on PASS prediction design of novel quinopimaric and maleopimaric acids’ derivatives with anticancer action. (Link)
11 October 2014Comparison of different computational tools and resources (ChemSpider, CSLS, SuperPred, Integrity and PASS) in appraising biological activity of carbohydrazides of N-substituted β-amino acids (supplementary materials are freely accessible). (Link)
24 July 2014GUSAR application to design and synthesis of new vanadium-containing antidiabetic agents presented in paper published in PLoS One (open access journal). (Link)
22 July 2014New publication of Way2Drug Team “Chemo- and bioinformatics resources for in silico drug discovery from medicinal plants beyond their traditional use: a critical review” in Natural Product Reports. (Link)
11 June 2014"Identification of Drug-Induced Myocardial Infarction-Related Protein Targets through the Prediction of Drug–Target Interactions and Analysis of Biological Processes" – new publication of Way2Drug Team in Chemical Research in Toxicology (supplementary materials are freely accessible). (Link)
28 May 2014Detailed description of PASS approach and overview of its applications to finding novel pharmaceutical agents just published (supplementary materials are freely accessible). (Link)