News

Meet 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).

Meet 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).

Meet 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).

Meet 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).

Meet 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. Presentation of Vladimir Poroikov in frame of International Symposium "From empirical to predictive chemistry". (Program | Abstract 1 | Abstract 2).

Meet with the members of Way2Drug Team at the 21st European Symposium on Quantitative Structure-Activity Relationship in Verona, Italy on September 4-8, 2016. (Read more) (Program)

Authors: O.A.Tarasova, I. Mayzus, A. Rzhetsky, D.A. Filimonov, V.V. Poroikov.
Division: QSAR Tools and Applications.
Title: How to increase the concordance of the experimental data for QSAR modeling: case study for HIV-1 reverse transcriptase inhibitors.
Date/Time: Monday September 5, 2016 - 01:20 PM.
Session Info: Oral Session.
Abstract: Link.

Authors: D.S. Druzhilovskiy, A.V. Rudik, A.A. Lagunin, D.A. Filimonov, R.K. Goel, V.V. Poroikov.
Title: Way2Drug – revealing hidden potential in traditional indian medicine ayurveda.
Date/Time: September 5-6, 2016.
Session Info: Poster session.
Abstract: Link.

Authors: D. Filimonov, V. Bezhentsev, A. Dmitriev, D. Druzhilovskiy, A. Lagunin, A. Rudik, V. Poroikov.
Title: Comprehensive assessment of the toxicity of xenobiotics taking into account their metabolism in the human organism.
Date/Time: September 5-6, 2016.
Session Info: Poster session.
Abstract: Link.

Authors: P. Pogodin, A. Lagunin, D. Druzhilovsky, A. Rudik, D. Filimonov, V. Poroikov.
Title: PASS Targets: a new web-service for prediction of interactions between the drug-like compounds and human protein targets.
Date/Time: September 5-6, 2016.
Session Info: Poster session.
Abstract: Link.

Authors: A. Rudik, V. Bezhentsev, A. Dmitriev, D. Druzhilovskiy, A. Lagunin, D. Filimonov, V. Poroikov.
Title: Web service for predicting structure and toxicity of xenobiotics’ metabolites.
Date/Time: September 5-6, 2016.
Session Info: Poster session.
Abstract: Link.

Authors: O.A. Tarasova, D.A. Filimonov, V.V. Poroikov.
Title: Integrated ligand and structure based approach to the search of the HIV-1 reverse transcriptase inhibitors.
Date/Time: September 5-6, 2016.
Session Info: Poster session.
Abstract: Link.

Meet with the members of Way2Drug Team at 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. (Read more) (Program)

Authors: S.M. Ivanov, M.I. Semin, A.A. Lagunin, D.A. Filimonov, V.V. Poroikov.
Division: Computational pharmacology.
Title: Identification of proteins associated with drug-induced liver injury using in silico prediction of drug-target interactions.
Date/Time: Wednesday August 31, 2016 - 2-6 PM.
Session Info: Oral Session.
Abstract: Link.

Authors: D.A. Karasev, A.V. Veselovsky, N.Yu. Oparina, A.V. Rudik, D.A. Filimonov, B.N. Sobolev.
Title: Based on the local sequence similarity method for prediction of amino acid positions related to the protein-ligand specificity.
Date/Time: Wednesday August 31, 2016 - 2-6 PM.
Session Info: Poster session.
Abstract: Link.

Authors: V.V. Poroikov, D.A. Filimonov, A.A. Lagunin, T.A. Gloriozova.
Division: Computational pharmacology.
Title: Computer-aided drug repurposing: new uses for old drugs or filling gaps in biomedical knowledge?
Date/Time: Wednesday August 31, 2016 - 2-6 PM.
Session Info: Oral Session.
Abstract: Link.

Authors: O.A. Tarasova, D.A. Karasev, D.A. Filimonov, V.V. Poroikov.
Title: Fighting with HIV-1 resistance to reverse transcriptase inhibitors by computer-aided approach
Date/Time: Wednesday August 31, 2016 - 2-6 PM.
Session Info: Poster.
Abstract: Link.

Meet with the members of PASS 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)

Meet with the members of PASS team at the Chemoinformatics Strasbourg Summer School 2016, which is held in Strasbourg, France on June 27 - July 1, 2016.(Program) (Presentation) (Photo)

Meet with the members of PASS team at the NIH – RFBR Collaborative Research Partnership Workshop in St.-Petersburg, Russia on April 13-15, 2016.(Program) (Presentation)

Meet 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. (Link). January 13, 2016.

Meet with the members of Way2Drug Team at the Symposium "e-Pharma – IT" in Moscow, Russia on December 9th, 2015. (Russia). (Link | Program). December 9, 2015.

Recent developments of PASS approach and its applications are published in the Supplement 1 to our paper: D.A. Filimonov, A.A. Lagunin, T.A. Gloriozova, A.V. Rudik, D.S. Druzhilovskii, P.V. Pogodin, V.V. Poroikov. Prediction of the Biological Activity Spectra of Organic Compounds Using the PASS Online Web Resource. Chemistry of Heterocyclic Compounds, Vol.50, No. 3, June, 2014. DOI: 10.1007/s10593-014-1496-1. (Link). June 1, 2014.
If you need the copy of this paper, please, send us the appropriate request from here.

Meet with the PASS team at the 20th European Symposium on Quantitative Structure-Activity Relationships (EuroQSAR-2014)which will held in St. Petersburg on August 31st - September 4th, 2014. Deadline for abstract submission and payment of early-bird registration fees is June 2nd, 2014. More information you may see at the EuroQSAR-2014 web-site: (Link). May 12, 2014.

Summary of the interview on PASS Online service presented by Prof. Vladimir Poroikov at the 247th ACS National Meeting that has been held in Dallas, TX on March 16-20, 2014. (Link)

Meet with the members of PASS team at the 247th ACS National Meeting, Dallas, TX, USA: 229 - Prediction of activity spectra of substances (PASS): Twenty years of development .
Authors: Prof. Dr. Vladimir Poroikov, Dr. Dmitry Filimonov, Dr. Alexey Lagunin, Mrs. Tatyana Gloriozova.
Division: MEDI: Division of Medicinal Chemistry.
Date/Time: Wednesday, March 19, 2014 - 02:50 PM.
Session Info: General Oral Session (01:30 PM - 05:10 PM).
Location: Dallas Convention Center.
Room: BLRM C1. (Link)

Meet with the members of PASS team at the 247th ACS National Meeting, Dallas, TX, USA: 293 - Computer-aided study of hidden potential in Traditional Indian Medicine Ayurveda .
Authors: Prof. Dr. Vladimir Poroikov, Dr. Dmitry Filimonov, Dr. Alexey Lagunin, Mr. Dmitry Druzhilovskiy, Mr. Dinesh Gawande, Prof. Rajesh Goel.
Division: COMP: Division of Computers in Chemistry.
Date/Time: Tuesday, March 18, 2014 - 06:00 PM.
Session Info: Poster Session (06:00 PM - 08:00 PM).
Location: Dallas Convention Center.
Room: Hall E. (Link)

Meet with the members of PASS team at the 247th ACS National Meeting, Dallas, TX, USA: 35 - Combining QSAR-analysis and fragment-based drug design in search for new anti-HIV agents .
Authors: Authors: Olga A. Tarasova, Alexandra F. Urusova, Alexey V. Zakharov, Dmitry A. Filimonov, Vladimir V. Poroikov.
Division: COMP: Division of Computers in Chemistry.
Date/Time: Sunday, March 16, 2014 - 03:45 PM.
Session Info: Drug Discovery (01:30 PM - 05:15 PM).
Location: Omni Dallas Hotel.
Room: Trinity 6. (Link)

Dear Colleagues, Thanks a lot for your usage of PASS Online service. You may help us to improve this service by filling in the questionnaire, which will take only a few minutes of your time. The form is anonymous; however, if you want to win a free subscription on local version of PASS Refined for 2014, please, add also your official E-mail address. This interview will continue by January 17th, 2014. Then, the raffle will be executed between the people indicated their E-mail addresses in the filled forms. The winner, who will obtain a free annual license on local version of PASS Refined, will be announced by January 24th, 2014. (Link)

Recent evidences from the clinical trials about the nootropic action of antihypertensive drugs Perindopril, Quinapril and Monopril, which was predicted by PASS and confirmed by the experiment earlier. September 21, 2013.

Nootropic action of some antihypertensive drugs: computer predicting and experimental testing. Several antihypertensive drugs belonging to the group of ACE inhibitors have been selected for testing their nootropic activity based on a computer-aided prediction of their biological activity spectra using the PASS computer program package. Experiments were conducted on mice by the spontaneous orientation test (patrolling behavior) in a cross-maze. It was found that perindopril at a dose of 1 mg/kg in addition to quinapril and monopril at a dose of 10 mg/kg improved the patrolling behavior in the cross-maze test. This effect is similar to the effects of the standard nootropic drugs piracetam and meclofenoxate (at doses of 300 and 120 mg/kg, respectively). The observed nootropic effect of some ACE inhibitors is likely to be unrelated to their antihypertensive effect since the nootropic action took place only at relatively low doses of perindopril, quinapril, and monopril and was not observed with further increase of the dose. September 21, 2013. (Full text)

Effects of centrally acting ACE inhibitors on the rate of cognitive decline in dementia. Antihypertensive agents, particularly centrally acting ACE inhibitors (CACE-Is), which cross the blood–brain barrier, are associated with a reduced rate of cognitive decline. We compared the rates of cognitive decline in clinic patients with dementia receiving CACE-Is (CACE-I) with those not currently treated with CACE-Is (NoCACE-I), and with those who started CACE-Is, during their first 6 months of treatment (NewCACE-I). It was shown that cognitive scores may improve in the first 6 months after CACE-I treatment and use of CACE-Is is associated with a reduced rate of cognitive decline in patients with dementia. September 21, 2013. (Full text).

Meet with the members of PASS team: Lecture of Prof. Vladimir Poroikov "Computer-aided discovery of new antineoplastic agents" at the Conference "Current Trends of Molecular Medicine" in Novosibirsk. September 18, 2013. (Abstract)

Meet with the members of PASS team at the First Russian Conference on Medicinal Chemistry (MedChem Russia-2013). Lecture of Prof. Vladimir Poroikov "Computer-aided prediction of biological activity of phytoconstituents from Traditional Indian Medicine Ayurveda". (Abstract) Poster of Dr. Anastasia Rudik "Prediction of sites of metabolism based on xenobiotics structural formulae only". September 12, 2013. (Abstract)

Meet with the members of PASS team at the Lecture of Prof. Vladimir Poroikov "Computer-aided drug design by chemo- and bioinformatics approaches" in Lviv Polytechnic National University (Lviv, Ukraine). September 5, 2013

Meet with the members of PASS team at the Kazan Summer School on Chemoinformatics on August 25-29, 2013. (Link)

Meet with the members of PASS team at the Fifth International Symposium "Methods and Applications of Computational Chemistry" , which will be held in Kharkiv, Ukraine on July 1-5, 2013. Plenary lecture of Vladimir Poroikov "Prediction of activity spectra for substances: Twenty years of the development". July 1-5, 2013.(Abstract)

Meet with the members of PASS team at the "Drug Discovery & Therapy World Congress 2013" , which will be held in Boston, MA on June 3-6, 2013. Presentation of Vladimir Poroikov "In silico profiling of biological activity as a tool for virtual screening". June 3-6, 2013.(Abstract)

Meet with the members of PASS team at the 5th International Symposium on Advances in Synthetic and Medicinal Chemistry , which will be held in Moscow on May 5-8, 2013.Abstract of presentation of Vladimir Poroikov "Virtual screening and design of new pharmaceutical agents using pass approach". May 6, 2013.(Abstract)

Meet with the members of PASS team at the Symposium "Bioinformatics and Computer-Aided Drug Design" in the framework of XX Russian National Congress "Man and Drugs", which will be held in Moscow on April 18-19, 2013.
Abstract of presentation of Dmitry Filimonov "Computational pharmacology: from analysis of signalling networks to design and discovery of new pharmaceutical agents". (Abstract). April 19, 2013.
Abstract of presentation of Pavel Pogodin "Computational estimating of interaction profiles for pharmaceutical agents with human kinases". (Abstract). April 19, 2013.

Meet with the members of PASS team at the 245th ACS National Meeting that will be held in New Orleans (Louisiana, USA) on April 7-11, 2013. Oral presentations:
Vladimir Poroikov "Virtual high-throughput screening of novel pharmacological agents based on PASS predictions" (Abstract).
Alexey Lagunin "In silico prediction of gene expression profiles for drug-like compounds based on their structural formulae" (Abstract).
Olga Tarasova "Application of fragment-based drug design to the discovery of novel anti-HIV microbicides" (Abstract).

Meet with the members of PASS team at the VII Moscow International Congress "Biotechnology: State of the Art and Prospects of Development", which will be held in Moscow on March 19-22, 2013. Abstract of presentation of Vladimir Poroikov "Computer-aided estimation of pleiotropic effects of drugs". (Abstract). March 19, 2013.

New verision PASSOnline service was released. Today is released for public beta testing. All updates of the service are now available. Version 2.0 provides new options for the users benefits. To see the release notes for a 2.0 release, please see the releases page. January 1, 2013.

Recently published patent WO 2012122264 "Oxaspiro[2.5]octane derivatives and analogs" describes the Methionine aminopeptidase-2 inhibitors as the potential antiobesity agents. PASS Online does not predict this activity yet; however it could be predicted with the newest PASS version. For an exemplified compound, designated in the patent as ZGN-205, PASS 12.06.22 predicts Methionine aminopeptidase-2 inhibiting activity with Pa=0.76. Some additional biological activities, which provide hints on potential new applications of Oxaspiro[2.5]octane derivatives, are predicted as well.) October 14, 2012.

Meet with the members of PASS team at the Fourth Congress of Russian Pharmacologists, which is held in Kazan, Russia on September 18 - 21, 2012. Plenary Lecture of Vladimir Poroikov "Computer-aided prediction of biological activity in drug R & D".(Read more) (Abstract)

Presentation of Vladimir Poroikov "Web-services for prediction of biological activity via Internet" at the Second French-Russian Workshop of Chemo- and Bioinformatics (Kazan, Russia, September 17, 2012).(Read more) (Abstract)

Meet with the members of PASS team at 22nd International Symposium on Medicinal Chemistry which wiil be held in Berlin, Germany on September 2 - 6, 2012. Poster presentation of Vladimir Poroikov "Biological activity profiling as a tool for virtual screening".(Read more)

PASS 2012 Refined version substituted the old PASS Online web-service. It predicts the most important biological activities faster than before. August 24, 2012 (Read more)

Poster presentation of Tatyana Gloriozova "PharmaExpert.Ru: Web-services for prediction of biological activity and toxicity" Meet with the members of PASS team at the 15th International Workshop on QSAR http://qsar2012.ut.ee in Environmental and Health Sciences, which will be held in Tallinn, Estonia on June 18-22, 2012 (Read more)

Audio files with a slide show demonstrating the look-and-feel of PASS. June 12, 2012 (Read more)

Meet with the members of PASS team: Oral talk of Dmitry Filimonov "Open access web-services for predicting biological activity" at the XIX EuroQSAR Symposium, Vienna, August 26-30, 2012. (Read more)

Just published in "Cancer" journal: Aspirin and ibuprofen reduce the risk of skin cancer. PASS 11.4.12 predicts activity Preneoplastic conditions treatment for aspirin with Pa=0.698 and for ibuprofen with Pa=0.700. May 29, 2012. (Read more)

Meet with members of PASS team. Multitargeted pharmaceuticals: from occasional findings to rational discoveries - lecture of Vladimir Poroikov at the University of Chicago. May 9, 2012. (Read more)

Computer program PASS will be presented in a lecture of Prof. Alexandre Varnek from the University of Strasbourg, France at the A.V. Palladin Institute of Biochemistry on Ukrainian National Academy of Sciences in the framework of scientific seminar "Actual Directions of Modern Biochemistry" at 10:30 a.m. on April 24, 2012. (Read more)

The role of Aspirin in cancer prevention is discovered recently (Thun, M. J. et al. Nat. Rev. Clin. Oncol. advance online publication 3 April 2012; doi:10.1038/nrclinonc.2011.199). It is interesting that for acetylsalicylic acid PASS 11.4.12 predicts Preneoplastic conditions treatment activity with Pa=0.698. April 20, 2012. (Read more)

EpiCept Corporation announced today that new preclinical research for its apoptosis inhibitor drug candidate EP1013 (now renamed F573) has concluded that F573 is a new therapeutic drug candidate for the treatment of late-stage viral infection-induced hepatitis. PASS 11.4.12 predicts EP1013 as Apoptosis antagonist (Pa=0.934), Caspase 8 inhibitor (Pa=0.775), Caspase 3 inhibitor (Pa=0.772), Caspase 9 inhibitor (Pa=0.555), Antiinflammatory (Pa=0.476), Antiviral agent (Pa=0.437), Hepatic disorders treatment (Pa=0.279), which corresponds to the known mechanisms of action and reflects the relative novelty of the discovered pharmacotherapeutic effect. April 4, 2012. (Read more)

Interview of Prof. Vladimir Poroikov for a magazine "Science. XXI Century" (in Russian). March 28, 2012. (Read more)

High levels of a chemical that causes tumors in animals were found in Coca-Cola Co. and PepsiCo. Inc. products.California added this chemical, 4-methylimidasole, to its list of carcinogens with no studies showing it causes cancer in humans, according to the statement. Carcinogenic potential of 4-methylimidasole is not predicted by PASS online version; however commercially available version of PASS 11.4.12 predicts this compound as Carcinogenic, group 1 (substance that according to IARC classification is carcinogenic to humans) with Pa=0.3. (Read more)

Drug repositioning through PASS prediction: get prediction for your molecule and find its new actions. Example: Antineoplastic agent Bexarotene (Targetin) potential for Alzheimer's disease treatment was recently shown. PASS Online predicts this activity with Pa=0.453. March 10, 2012 (Info)

Meet with the members of PharmaExpert.ru team at the Symposium "Bioinformatics and Computer-Aided Drug Discovery" in the framework of the XIX Russian National Congress "Man and Drugs". Moscow, Russia, April 23-27, 2012. (Info)

Biological activities of recently discovered cognition enhancing agent J147 for treatment of Alzheimer disease could be predicted by PASS: Alzheimer's disease treatment (Pa = 0.541); Neurotrophic factor enhancer (Pa=0.549). Get PASS Online prediction for this molecule and compare it with the experimental results. (Info)

Computer-aided prediction of biological activity for chemical substances. Lecture of Alexey Lagunin at the Russian Scientific Conference "Technologies and Materials for Extreme Conditions", Zvenigorod, November 14-18, 2011. (Abstract)

Computer-aided prediction of biological activity for chemical substances Lecture of Vladimir Poroikov at the Round Table on Problems of Bioinformatics organized by the Institute of Bioorganic Chemistry of Rus. Acad. Sci. jointly with DuPont, Moscow, Russia, November 2, 2011.

Computer-aided prediction of biological activity and metabolism of drugs Lecture of Vladimir Poroikov at the Internet conference "Achievements of Clinical Pharmacology in Russia - 2011", October 25, 2011. (Video)

Computer prediction of biological activity of chemical compounds as the basis for finding new pharmaceutical agents. Plenary lecture of Vladimir Poroikov at the Russian-Armenian Seminar "Prospective Directions of Chemistry in Development of Ecology, Energetics, Biotechnologies and Nanotechnologies", Erevan, Armenia, October 16-21, 2011. (Abstract)

Computer-aided prediction of biological activity spectra for substances. Lecture of Vladimir Poroikov at the German-Russian Forum Biotechnology, Hannover, Germany, October 10-12, 2011. (Abstract)

Two members of PASS team, Prof. Vladimir Poroikov and Dr. Alexander Dmitriev, have been awarded as winners of a competition "Avangard of Knowledge - 2011" organized by biopharmaceutical company "AstraZeneca" in the framework of Virtual Research Institute. (Link)

Web-services for prediction of biological activity via Internet. Plenary lecture of Vladimir Poroikov at the 6th International Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Resources (CMTPI-2011), Maribor, Slovenia, September 3-7, 2011. (Abstract)

QSAR modelling of Fathehead Minnow using OpenTox framework. Oral presentation of Dmitry Druzhilovskiy at the 6th International Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Resources (CMTPI-2011), Maribor, Slovenia, September 3-7, 2011. (Abstract)

In silico screening of small molecules as chemical probes and/or pharmacological agents to combat allergy and infectious diseases. Lecture of Vladimir Poroikov at the NIAID International Workshop "Bioinformatics Tools and Innovation through Collaboration", Moscow, Russia, August 29 - September 2, 2011. (Link)

CIS collaborative drug discovery hub: addressing the challenges in drug discovery. Lecture of Vladimir Poroikov at the ISTC Workshop "Innovative Drug Discovery Collaboration", Fallsview, Toronto, Canada, August 8-9, 2011. (Abstract)

Course "Knowledge Discovery and Management in Chemoinformatics". You can meet with the instructors from PASS team at the Instituto Gulbenkian de Ciencia (Portugal) on July 12-15, 2011. (Link)

Computer-aided prediction of biological activity for finding safety and potent medicines. Invited lecture of Vladimir Poroikov at the 2011 International German/Russian Summer School of Integrative Biological Pathways Analysis and Simulation, Bielefeld, Germany, July 4-7, 2011. (Presentation)

Computer-aided approaches to virtual screening and rational design of multitargeted drugs. Invited lecture of Vladimir Poroikov at the Fourth International Symposium "Methods and Applications of Computational Chemistry", Lviv, Ukraine, 28 June - 2 July, 2011. (Presentation)

Estimation of safety and efficacy of new pharmaceutical agents based on computer-aided prediction of their biological activity. Presentation of Vladimir Poroikov at the Institute of Organic and Biomolecular Chemistry, Georg-August-Universitat Gottingen., April 28, 2011. (Abstract)

Drug repurposing on the basis of PASS predictions. Oral presentation of Vladimir Poroikov at the Symposium "Bioinformatics and Computer-Aided Drug Discovery" in the framework of XVIII Russian National Congress "Man and Drugs", Moscow, April 11-15, 2011. (Abstract)

Analysis of polypharmacological action using PASS and PharmaExpert. Oral presentation of Alexey Lagunin at the Symposium "Bioinformatics and Computer-Aided Drug Discovery" in the framework of XVIII Russian National Congress "Man and Drugs", Moscow, April 11-15, 2011.(Abstract)

In silico finding of multitargeted pharmacological agents. Oral presentation of Vladimir Poroikov "Computer-aided approaches to virtual screening and rational design of multitargeted drugs" at the BII Conference in Computational