Dear colleagues, the final program of the XXXI Symposium on Bioinformatics and Computer-Aided Drug Discovery will be finally composed by 8 October 2025.
Three types of reports will be presented at the Symposium:
Plenary/Keynote lectures - 20 minutes per talk + 10 minutes for questions, answers, and discussions.
Oral presentations - 15 minutes per talk + 5 minutes for questions, answers, and discussions.
Young Scientists flash presentations - 5 minutes per talk + 5 minutes for questions, answers, and discussions.
To provide the extended feasibilities of communication between the Symposium participants, E-Poster Session will be held on October 1-22, 2025.
The posters are available only for the registered participants of the Symposium, after authorization.
Discussions between the participants will be arranged in private mode, by correspondence. The corresponding author’s email address can be found in the "Address for Correspondence" field.
The Organizing Committee asks the corresponding authors to answer on the questions of other Symposium’s participants as soon as possible.
Participants of the Young Scientists Contest may be also asked by the Members of the International Scientific Committee. Based on the responses, twelve young scientists will be selected for the Flash Presentations by October 8, 2025, and the best young scientists will be awarded by October 22, 2025.
The best posters will be awarded by the special Diplomas.
All reports will be presented in English.
Scheduled time - Moscow (UTC+3).
Monday October 20, 2025 |
|
Chairmans: Vladimir Poroikov and Roman Efremov |
|
| 08:30 | Opening of the Symposium |
| Plenary lectures | |
| 09:00 |
AI-ASSISTANT, AI-ANALYST AND AI-RESEARCHER: THREE LEVELS OF DIGITAL TECHNOLOGIES IN CHEMISTRY Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Moscow, Russia |
| Oral presentations | |
| 10:00 |
TRANSCRIPTOMIC PROFILING OF T CELLS IN 4T1 TNBC TUMORS Institute of Biotechnology, Bangladesh Agricultural University, Mymensingh, Bangladesh |
| 10:20 |
TRANSCRIPTOMICS-BASED DRUG REPURPOSING OF SP600125 TO TARGET PRONEURAL-MESENCHYMAL TRANSITION IN GLIOBLASTOMA Institute of Chemical Biology and Fundamental Medicine, Novosibirsk, Russia |
| 10:40 |
DO-NO-HARM MOLECULAR GENERATION 12-MODEL BENCHMARK AND KRAS G12D CASE STUDY Skolkovo Institute of Science and Technology, Moscow, Russia |
| Keynote lectures | |
| 11:00 |
ON OUR UNDERSTANDING OF AGING, PERSONALIZED MEDICINE AND GERIATRIC CARE Department of Biotechnology, Indian Institute of Technology Hyderabad, Kandi, Telangana, India |
| 11:30 |
FRAGMENT-BASED NMR SCREENING FOR INHIBITORS OF BACTERIAL ENZYMES Chemical Department, Lomonosov Moscow State University, Russia |
| Oral presentations | |
| 12:00 |
HARNESSING BIOINFORMATICS FOR HPV THERAPEUTICS ENHANCED DRUG REPURPOSING, PROTEIN HOMOLOGY, AND COMPREHENSIVE DATA MINING FOR TARGETED TREATMENT DEVELOPMENT Department of Biotechnology, School of Life Sciences, Indonesia International Institute for Life Sciences, Jakarta, Indonesia |
| 12:20 |
SEARCH FOR MONKEYPOX VIRUS 2-O-METHYLTRANSFERASE INHIBITORS BY MOLECULAR MODELING Research Computing Center, Lomonosov Moscow State University, Moscow, Russia |
| 12:40 |
CHRONOBIOTICSDB AS THE FORERUNNER DATABASE OF AI-POWERED PERSONILISED CHRONOPHARMACOLOGY Pitirim Sorokin Syktyvkar State University, Syktyvkar, Russia |
lunch break 13:00-15:00 |
|
Chairmans: Jose Medina-Franco and Vladimir Palyulin |
|
| Keynote lectures | |
| 15:00 |
COMBINING COMPUTATIONAL METHODS AND EPR SPECTROSCOPY FOR PROTEIN–LIGAND BINDING SITE ANALYSIS International Tomography Center SB RAS, Novosibirsk, Russia |
| 15:30 |
NEXT-GENERATION COMPUTATIONAL MODELS OF THE BLOOD-BRAIN BARRIER University of Portsmouth, Portsmouth, United Kingdom |
| Oral presentations | |
| 16:00 |
DEVELOPMENT OF A VIRTUAL SCREENING PIPELINE FOR THE DISCOVERY OF NOVEL SARS-COV-2 MPRO INHIBITORS Lomonosov Moscow State University, Moscow, Russia |
| 16:20 |
ROLE OF INTERACTION FINGERPRINTS IN MACHINE LEARNING MODELS FOR SARS-COV-2 MPRO INHIBITORS Chumakov FSC R&D IBP RAS (Institute of Poliomyelitis), Moscow, Russia |
| 16:40 |
IN SILICO SCREENING OF PROBIOTIC-DERIVED METABOLITES AS LUXS QUORUM SENSING INHIBITORS IN OTITIS MEDIA PATHOGENS University of Pisa, Pisa, Italy |
| 17:00 |
AN INTEGRATED COMPUTATIONAL STRATEGY FOR PROFILING TERPENOID FOR DUAL-TARGET LEADS AGAINST KLEBSIELLA PNEUMONIAE PENICILLIN-BINDING PROTEIN 3 AND BETA-LACTAMASE Department of Biotechnology and Food Science, Faculty of Applied Sciences, Durban University of Technology, Durban, South Africa |
| 17:20 |
CONSENSUS METHODOLOGY FOR DIRECTED SEARCH OF COMPOUNDS WITH ANTIMICROBIAL ACTIVITY AGAINST S. AUREUS Volgograd State Medical University, Volgograd, Russia |
| 17:40 |
A CHEMINFORMATICS APPROACHES FOR THE IDENTIFICATION OF INHIBITORS AGAINST MACROLIDE 2'-PHOSPHOTRANSFERASE TYPE I Universidad Politécnica Metropolitana de Puebla, Puebla, Mexico |
| Keynote lectures | |
| 18:00 |
MACHINE LEARNING METHODOLOGIES AND THE FUTURE OF DRUG DISCOVERY RJB Computational Modeling LLC, Chapel Hill, NC, USA |
| 18:30 |
COMBINING MACHINE LEARNING AND STRUCTURE-BASED APPROACHES FOR THE EFFICIENT IDENTIFICATION OF NOVEL BIOACTIVE SCAFFOLDS National University of La Plata (UNLP), La Plata; Argentinean National Council of Scientific and Technical Research, La Plata; Boolzi SA, Buenos Aires, Argentina |
Tuesday October 21, 2025 |
|
Chairmans: Kunal Roy and Dmitry Shulga |
|
| Keynote lectures | |
| 09:00 |
A NOVEL DRUG DESIGN APPROACH: QUANTITATIVE STRUCTURE-INTERACTION ACTIVITY RELATIONSHIP (QSIAR) IN ANTI-TUBERCULAR AGENTS Global Institute of Pharmaceutical Education and Research, Kashipur, Uttarakhand, India |
| 09:30 |
MULTI-AGENT DRUG DISCOVERY ORCHESTRA D ONE AG, Zurich, Switzerland; ITMO University, St. Petersburg, Russia |
| Oral presentations | |
| 10:00 |
TOXAI ASSISTANT - AN IN SILICO ALTERNATIVE TO RATS TESTING FOR ACUTE TOXICITY Ligand Pro, Moscow, Russia |
| 10:20 |
REVOLUTIONIZING DRUG SAFETY ASSESSMENT VIA QSAR AND Q-RASAR BASED TOXICITY PREDICTION TO PROTECT HUMAN HEALTH Drug Discovery and Development Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, India |
| 10:40 |
ADVERSE REACTIONS OF WORLD-WIDE APPROVED DRUGS Institute of Biomedical Chemistry, Moscow, Russia |
| 11:00 |
CONSENSUS QSAR APPROACHES FOR PREDICTING PLACENTAL BARRIER PERMEABILITY IN REPRODUCTIVE TOXICOLOGY Drug Discovery and Development Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, India |
| 11:20 |
FULLY-CONNECTED CONVOLUTIONAL NEURAL NETWORKS BASED ON MULTIPLE DOCKING A NEW MACHINE LEARNING METHOD FOR SEARCHING BIOLOGICAL ACTIVE COMPOUNDS Volgograd State Medical University, Volgograd, Russia |
| 11:40 |
DEEP LEARNING CONVOLUTIONAL CORRELATION NEURAL NETWORK BASED ON MULTIPLE DOCKING FOR IDENTIFYING PHARMACOLOGICALLY ACTIVE COMPOUNDS Volgograd State Medical University, Volgograd, Russia |
| Keynote lectures | |
| 12:00 |
STRUCTURE AND FUNCTIONING OF TRPV CHANNELS: INSIGHTS FROM MOLECULAR MODELING Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences; Research Institute for Systems Biology and Medicine, Moscow, Russia |
| 12:30 |
MOLECULAR DYNAMICS AND PHARMACOPHORE MODELING OF THE INACTIVE MINERALOCORTICOID RECEPTOR FOR ANTAGONIST DISCOVERY Universidad San Sebastián, Centro Basal Ciencia & Vida, Santiago, Chile |
lunch break 13:00-16:00 |
|
Chairmans: Athina Geronikaki and Alexey Lagunin |
|
| Young Scientists flash presentations | |
| 16:00 |
TBA |
| 16:10 |
TBA |
| 16:20 |
TBA |
| 16:30 |
TBA |
| 16:40 |
TBA |
| 16:50 |
TBA |
| 17:00 |
TBA |
| 17:10 |
TBA |
| 17:20 |
TBA |
| 17:30 |
TBA |
| 17:40 |
TBA |
| 17:50 |
TBA |
| Keynote lectures | |
| 18:00 |
ULTRA-LARGE LIBRARIES AND CHEMICAL SPACES OF VIRTUAL SCREENING SAMPLES WITH PROPOSED SYNTHETIC ROUTES Actyon Discovery, Inc., San Diego/Catonsville, United States |
| 18:30 |
COMPUTER-AIDED ANTIMICROBIAL DISCOVERY: STRUCTURE–ANTIMICROBIAL ACTIVITY RELATIONSHIPS OF RECOMBINANT HOST DEFENSE PEPTIDES AGAINST DRUG-RESISTANT BACTERIA University of Costa Rica, San Pedro, San José, Costa Rica; National Advanced Computing Collaboratory (CNCA), National High Technology Center (CeNAT), Costa Rica |
Wednesday October 22, 2025 |
|
Chairmans: Rajesh Goel and Dmitry Osolodkin |
|
| Keynote lectures | |
| 09:00 |
AN IMPROVED Q-RASAR MODELING FRAMEWORK FOR ENVIRONMENTAL TOXICITY ENDPOINTS Jadavpur University, Kolkata, India |
| 09:30 |
PROTEIN ENGINEERING METHODS FOR CHALLENGING MEMBRANE-BOUND DRUG TARGETS Moscow Institute of Physics and Technology (National Research University), Dolgoprudny, Russia |
| Oral presentations | |
| 10:00 |
THE NATURE OF ENTROPY-ENTHALPY COMPENSATION, EXOTIC ARRHENIUS PARAMETER AND KINETIC ISOTOPE EFFECT IN THE DENATURATION KINETICS OF PROTEINS Institute of Chemical Kinetics and Combustion SB RAS, Novosibirsk, Russia |
| 10:20 |
COMPUTER MODELING OF SUPRAMOLECULAR CHEMICAL SYSTEMS PROPERTIES AND REACTIVITY AND ITS POTENTIAL IMPACT IN COMPUTER-AIDED DRUG DISCOVERY Saint Petersburg State University, Saint Petersburg, Russia |
| 10:40 |
HOW FLAVONOID PARAMETERIZATION DETERMINES DRUG-INDECED MEMBRANE BIOPHYSICAL OUTCOMES Laboratory of Membrane and Ion Channel Modeling, Institute of Cytology of Russian Academy of Sciences, Saint Petersburg, Russian Federation |
| Keynote lectures | |
| 11:00 |
A LONG, HARD ROAD TO PHYSICALLY CORRECT CALCULATION OF PROTEIN–PROTEIN BINDING FREE ENERGIES Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences; Research Institute for Systems Biology and Medicine, Moscow, Russia |
| 11:30 |
STATE-OF-THE-ART COVALENT VIRTUAL SCREENING WITH ALPHAFOLD3 The Weizmann Institute of Science, Rehovot, Israel |
| Oral presentations | |
| 12:00 |
TOOL FOR DIVERSITY VISUALIZATION ON THE LEVEL OF MOLECULAR SCAFFOLDS, TDV CHEMICAL DATA AT GLANCE Institute of Biomedical Chemistry, Moscow, Russia |
| 12:20 |
STUDYING THE ALLOSTERIC COMMUNICATION IN BIOMOLECULES USING INFORMATION THEORY M.M. Shemyakin and Yu.A. Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences, Moscow, Russia |
| 12:40 |
IN SILICO REVERSE FRAGMENT BASED DRUG DISCOVERY APPROACH (R-FBDD) CORE IDEAS, CURRENT STATUS AND FUTURE DIRECTIONS Department of Chemistry at Moscow State University, Moscow, Russia |
lunch break 13:00-16:00 |
|
Chairmans: Alexander Kel and Olga Tarasova |
|
| Oral presentations | |
| 16:00 |
A NOVEL STRATEGY TO OVERCOME PARPI RESISTANCE TARGETING UBE2N WITH NON-COVALENT INHIBITORS Université de Caen Normandie, INSERM U1086 ANTICIPE (Interdisciplinary Research Unit for Cancers Prevention and Treatment), BioTICLA laboratory (Precision medicine for ovarian cancers), Caen, France |
| 16:20 |
STEROIDAL PREGNANES AS NOVEL 11-HSD1 INHIBITORS INSIGHTS FROM MACHINE LEARNINGBASED QSAR AND MOLECULAR MODELING Structural and Computational Biology Group, Nutritional and Industrial Biochemistry Research Unit, Department of Biochemistry, College of Medicine, University of Ibadan, Ibadan, Nigeria |
| 16:40 |
IRACEMA, A DATABASE MANAGEMENT SYSTEM FOR BIOACTIVE COMPOUNDS ISOLATED AND CHARACTERIZED BY BRAZILIAN RESEARCHERS University of São Paulo, São Paulo, Brazil |
| Keynote lectures | |
| 17:00 |
A COMPUTATIONAL PIPELINE FOR ACCELERATING THE DESIGN OF GLYCOMIMETICS Complex Carbohydrate Research Center, University of Georgia, Athens, GA, USA |
| 17:30 |
IN SILICO SMALL MOLECULE DRUG DISCOVERY FROM THE PHARMA COMPANY POINT OF VIEW JSC "Valenta Pharm", Shchelkovo, Moscow Region, Russia |
| Plenary lectures | |
| 18:00 |
ON THE USE OF MACHINE LEARNING MODELS FOR NEW APPROACH METHODOLOGIES Expert Systems Inc., San Diego, California, USA |
| 19:00 | Сlosure of the XXXI Symposium on Bioinformatics and Computer-Aided Drug Discovery |
