Dear colleagues, the final program of the XXXII Symposium on Bioinformatics and Computer-Aided Drug Discovery was finally composed by 16 October 2026.
Three types of reports will be presented at the Symposium:
Plenary lectures - 40 minutes per talk + 20 minutes for questions, answers, and discussions.
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 1-21, 2026. 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, 2026, and the best young scientists will be awarded by October 21, 2026.
The best posters will be awarded by the special Diplomas.
All reports will be presented in English.
Scheduled time - Moscow (UTC+3).
Monday October 19, 2026 |
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Chairmans: Vladimir Poroikov and Roman Efremov |
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| 08:30 | Opening of the Symposium |
| Plenary lectures | |
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09:00
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MACHINE LEARNING AND AI APPROACHES IN BIOCATALYSIS AND IMMUNOCHEMISTRY Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry of the Russian Academy of Sciences, Moscow, Russia |
| Oral presentations | |
|
10:00
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PREDICTION OF T-CELL EPITOPES INTERACTIONS WITH MAJOR HISTOCOMPATIBILITY COMPLEX II USING THEIR STRUCTURAL FORMULAS Pirogov Russian National Research Medical University, Moscow, Russia |
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10:20
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MOLECULAR MODELING OF INTERACTIONS BETWEEN S-GATIFLOXACIN ANTIBODY AND DIFFERENT FLUOROQUINOLONES Chemistry Department, M.V. Lomonosov Moscow State University, Moscow, Russia |
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10:40
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COMPUTATIONAL TARGETING OF IMMUNE AND GLYCO-IMMUNE CHECKPOINTS IN CAR T-CELL THERAPY NOVA FCT, Caparica, Lisbon, Portugal |
| Keynote lectures | |
| 11:00 |
A DYNAMIC QSPR FRAMEWORK FOR UNDERSTANDING DRUG RESISTANCE
Department of Chemistry, M. V. Lomonosov Moscow State University, Moscow, Russia
|
| 11:30 |
GENERATIVE DRUG DESIGN: FROM FRAGMENT SEEDS TO SMALL MOLECULE LEADS
Chemotargets, Barcelona, Spain
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| Oral presentations | |
|
12:00
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GENOMIC AND THERAPEUTIC INSIGHTS INTO MULTIDRUG-RESISTANT VIBRIO PARAHAEMOLYTICUS BD001 STRAIN ISOLATED FROM SHRIMP (PENAEUS MONODON) AHPND: IN VITRO, IN VIVO, AND IN SILICO APPROACHES Institute of Biotechnology, Bangladesh Agricultural University, Chapai Nawabganj, Bangladesh |
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12:20
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A MACHINE LEARNING-DRIVEN BIOPROSPECTING OF CHOLINERGIC MEDICINAL PLANTS FOR PUTATIVE LEADS AGAINST BUTYRYLCHOLINESTERASE TOWARD ALZHEIMER'S CARE Durban University of Technology, Durban, South Africa |
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12:40
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ELUCIDATING THE MOLECULAR CROSSTALK BETWEEN PARKINSON'S DISEASE AND LEVODOPA-INDUCED DYSKINESIA: A NETWORK PHARMACOLOGY APPROACH Punjabi University, Patiala, India |
lunch break 13:00-15:00 |
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Chairmans: Jose Medina-Franco and Oxana Galzitskaya |
|
| Keynote lectures | |
| 15:00 |
AN INTERPRETABLE MACHINE LEARNING FRAMEWORK FOR ADVERSE DRUG REACTION PREDICTION FROM DRUG-TARGET INTERACTIONS
School of Pharmacy, University of Birmingham, Birmingham, UK
|
| 15:30 |
AI IN DRUG TARGET DISCOVERY: HOPES, HYPE, AND REALITY
geneXplain GmbH, Wolfenbuettel, Germany
|
| Oral presentations | |
|
16:00
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EXPLAINABLE AI GUIDES LEAD OPTIMIZATION OF HUMAN DHFR INHIBITORS USING A PUBCHEM FINGERPRINT-BASED QSAR MODEL Abdelmalek Essaadi University, Tangier, Morocco |
|
16:20
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ACTION-BASED HYBRID KNOWLEDGE GRAPH LEARNING FOR DRUG REPURPOSING AND FUTURE DIRECTIONS TOWARD EXPLAINABLE AI Institute of Biochemistry and Biophysics, University of Tehran, Tehran, Iran |
|
16:40
|
DIRECTED IN-SILICO SEARCH FOR SPECIFIC BINDING WARHEADS TARGETING CEREBLON-CONTAINING E3 LIGASES Moscow Institute of Physics and Technology (National Research University), Moscow, Russia |
| Keynote lectures | |
| 17:00 |
TREATING SOLUTE POLARIZATION IN MD SIMULATIONS USING PRE-POLARIZED ATOMIC CHARGES: CARBOHYDRATES
Complex Carbohydrate Research Center, University of Georgia, Athens, USA
|
| 17:30 |
CONTEXT-AWARE BIOACTIVITY MODELING: FROM REPRESENTATION TO PREDICTIVE SPACE
National Autonomous University of Mexico, Mexico City, Mexico
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| Oral presentations | |
|
18:00
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INTEGRATING PASS, LLM ANALYSIS, AND MOLECULAR DOCKING TO UNCOVER A TARGET SWITCH IN PYRIMIDINE DERIVATIVES St. Petersburg State Institute of Technology (Technical University), St. Petersburg, Russia |
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18:20
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LITBIOME: AN INTEGRATED WEB SERVICE FOR BIOMEDICAL TEXT MINING Institute of Biomedical Chemistry, Moscow, Russia |
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18:40
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AN INTEGRATED BIBLIOMETRIC AND HUMAN TRANSCRIPTOMIC WORKFLOW FOR DRUG REPURPOSING IN PARKINSON'S DISEASE Round Rock High School, Round Rock, USA |
Tuesday October 20, 2026 |
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Chairmans: Rajesh Goel and Dmitry Shulga |
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| Keynote lectures | |
|
09:00
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TOWARDS DATA-DRIVEN DESIGN OF VISIBLE-LIGHT PHOTOSWITCHES AS PHOTOPHARMACOLOGICAL AGENTS
Hokkaido University, Japan
|
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09:30
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LIGAND-MEDIATED CONFORMATIONAL PLASTICITY OF THE PORE DOMAIN OF TRPV6 ION CHANNEL
Research Institute for Systems Biology and Medicine, Moscow, Russia
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| Oral presentations | |
|
10:00
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SPELL: AN INTERACTIVE PLATFORM FOR STRUCTURE-GUIDED LIGAND DESIGN AND FRAGMENT REPLACEMENT Ligand Pro, Moscow, Russia |
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10:20
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THE NATURE OF NON-ARRHENIUS KINETICS IN THE HEAT DENATURATION OF PROTEINS Institute of Chemical Kinetics and Combustion SB RAS, Novosibirsk, Russia |
|
10:40
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PREDICTOR-GUIDED DE NOVO DESIGN OF NDM-1 INHIBITORS FEATURING REWARD-DRIVEN ZINC-BINDING MOTIFS Lomonosov Moscow State University, Moscow, Russia |
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11:00
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A POCKET-CENTRIC TRAIN-TEST SPLIT REDUCES DATA LEAKAGE IN STRUCTURE-BASED DEEP LEARNING P. Hertsen Moscow Oncology Research Institute, Moscow, Russia |
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11:20
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STRUCTURE-BASED PRIORITIZATION OF DIKETOPIPERAZINE SCAFFOLDS FOR CLASS A GPCR RECOGNITION Institute of General and Ecological Chemistry, Faculty of Chemistry, University of Technology, Lodz, Poland |
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11:40
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INTEGRATIVE QSAR, STRUCTURAL BIOPHYSICS, AND NETWORK PHARMACOLOGY PIPELINE FOR MULTITARGET ANTICANCER DRUG DISCOVERY University of M'sila, M'sila, Algeria |
| Keynote lectures | |
|
12:00
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LIGAND-RECEPTOR INTERACTION INSIGHTS FROM IN SILICO REVERSE FRAGMENT BASED DRUG DISCOVERY (R-FBDD) FOR KNOWN DRUGS AND LEAD COMPOUNDS
Department of Chemistry, M. V. Lomonosov Moscow State University, Moscow, Russia
|
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12:30
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CRUSH: A CHEMISTRY-AWARE MOLECULAR FRAGMENTATION ALGORITHM FOR EXPANDED CHEMICAL SPACE EXPLORATION
DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, National Autonomous University of Mexico, Mexico; Department of Pharmaceutical Biosciences, Uppsala University, Uppsala, Sweden
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lunch break 13:00-15:00 |
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Chairmans: Athina Geronikaki and Alexey Lagunin |
|
| Young Scientists flash presentations | |
| 15:00
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INTEGRATED QSAR RISK ASSESSMENT AND TRANSCRIPTOMIC EVALUATION OF CHEMICAL SAFETY: APPLICATIONS TO FOOD CONTACT SUBSTANCES AND CHRONIC ULTRA-LOW-DOSE ROUNDUP EXPOSURE Jadavpur University, Kolkata, India |
| 15:10
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COMPUTATIONAL DESIGN OF TRASTUZUMAB CONJUGATES WITH HIGH CHELATOR-TO-ANTIBODY RATIOS HSE University, St. Petersburg, Russia |
| 15:20
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MECHANISTIC DECODING OF TARGET PHOTOTOXICITY: A COMPUTATIONAL STUDY POWERED BY ESIGNS NOVA FCT, Lisbon, Portugal |
| 15:30
|
COMPARATIVE EXPERIMENTAL AND COMPUTATIONAL ANALYSIS OF AAV9 AND AAVRH.10 TRANSPORT ACROSS THE BLOOD–BRAIN BARRIER ITMO University, St. Petersburg, Russia |
| 15:40
|
COMPUTATIONAL IDENTIFICATION OF STRUCTURAL DETERMINANTS ASSOCIATED WITH TRANSESTERIFICATION ACTIVITY IN MICROBIAL LIPASES School of Life Sciences Mysuru, JSS Academy of Higher Education & Research, Karnataka, India |
| 15:50
|
THE YTHDC1 GLUTAMATE-RICH DOMAIN DOCKS TO THE ADAR1 ZΑ DOMAIN, LINKING THE N6-METHYLADENOSINE MODIFICATION OF PRE-MRNAS TO DSRNA EDITING HSE University, Moscow, Russia |
| 16:00
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WHICH OXIRANE CARBON DOES ASP12 ATTACK? QM/MM FREE-ENERGY PROFILES OF THE COVALENT INHIBITION OF KRAS(G12D) BY YK-8S Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, Moscow, Russia |
| 16:10
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CHEMOMETRIC MODELLING FOR TOXICITY ASSESSMENT OF DIVERSE CHEMICALS IN STONEFLY: A STEP TOWARDS ENHANCED RISK EVALUATION Jadavpur University, Kolkata, India |
| 16:20
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CHATGPT-LIKE TOOLS IN BIOINFORMATICS: ARCHITECTURAL APPROACHES AND FUNCTIONALITY OF EXPASYGPT, STRING-CHAT, AND MEGA-GPT Sechenov First Moscow State Medical University, Moscow, Russia |
| 16:30
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THE COMPARATIVE ANALYSIS OF 2D AND 3D STRUCTURAL REPRESENTATIONS FOR AI-QSAR MODELING OF HUMAN CYP24A1 INHIBITORS Belarusian State University, Minsk, Belarus |
| 16:40
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DIMENSIONALITY REDUCTION AND CLUSTERING FRAMEWORK FOR MAPPING HYDROLASE ACTIVE SITE DYNAMICS Lomonosov Moscow State University, Moscow, Russia |
| 16:50
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C3-FUNCTIONALIZED ANDROSTANE HYDRAZONO-HYDRAZIDES: NEW CANDIDATES FOR AKR1C3 INHIBITION University of Novi Sad, Novi Sad, Serbia |
| 17:00
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PCA-BASED ASSESSMENT OF CONFORMATIONAL ENSEMBLES OF AChE AND BChE FOR SELECTIVE CHOLINESTERASE INHIBITOR SEARCH Lomonosov Moscow State University, Moscow, Russia |
| 17:10
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ASSAY-AWARE LEARNING-TO-RANK FOR ROBUST MOLECULAR ACTIVITY PREDICTION FROM HETEROGENEOUS BIOACTIVITY DATA Federal University of Paraiba, João Pessoa, Brazil |
| 17:20
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RETRIEVAL-AUGMENTED LLM SYSTEMS FOR BIOMEDICAL QUESTION ANSWERING AND PREDICTION INTERPRETATION Institute of Biomedical Chemistry, Moscow, Russia |
| 17:30
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IN SILICO EVALUATION OF MULTITARGET CANDIDATES AS POTENTIAL INHIBITORS OF ESSENTIAL DENGUE VIRUS TYPE 2 (DENV-2) PROTEINS USING MOLECULAR DOCKING, QUANTUM CHEMISTRY AND MOLECULAR DYNAMICS Universidad Científica del Sur, Lima, Peru |
| 17:40
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MANIA: A REPRODUCIBLE RESIDUE INTERACTION NETWORK PIPELINE FOR MOLECULAR DYNAMICS ANALYSIS OF THE TUMOR-ASSOCIATED TRANSPORTER NaPi2b (SLC34A2) Institute of Fundamental Medicine and Biology, Kazan Federal University, Kazan, Russia |
| 17:50
|
DESIGN OF POTENTIAL DNA METHYLTRANSFERASE 1 INHIBITORS USING GENERATIVE MODELS DIFACQUIM Research Group, School of Chemistry, National Autonomous University of Mexico, Mexico City, Mexico |
| Keynote lectures | |
| 18:00 |
MACHINE LEARNING METHODOLOGIES AND THE FUTURE OF DRUG DISCOVERY
Department of Bioengineering, Imperial College London, London, UK
|
| 18:30 |
ACCELERATING BIOLOGICAL DISCOVERY WITH AI
University of Pennsylvania, USA
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Wednesday October 21, 2026 |
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Chairmans: Kunal Roy and Irina Panina |
|
| Keynote lectures | |
| 09:00 |
ATOMISTIC INSIGHTS INTO A LANTIBIOTIC’S MECHANISM: AN INTEGRATED MOLECULAR DYNAMICS AND BIOPHYSICAL STUDY
Research Institute for Systems Biology, Rospotrebnadzor, Moscow, Russia
|
| 09:30 |
DELTA: DATABASE FOR EXTENDED LIGAND-TARGET ANALYSES - A NEW BALANCED RESOURCE FOR AI APPLICATIONS IN DRUG DISCOVERY
Università degli Studi di Milano, Milano, Italy
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| Oral presentations | |
|
10:00
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BIOMARKER-GUIDED Q-RASAR MODELING OF ANTIBIOTICS-MICROPLASTICS MIXTURES: TOWARDS PREDICTIVE AQUATIC TOXICOLOGY AND RESISTANCE RISK ASSESSMENT Jadavpur University, Kolkata, India |
|
10:20
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ADMETOX-AI: MULTI-TASK DEEP LEARNING PLATFORM FOR COMPREHENSIVE ADMET PROPERTY PREDICTION ADMETox.AI, Rostov-on-Don, Russia |
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10:40
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MULTIVARIATE QSAR MODELING FOR IDENTIFYING STRUCTURAL DRIVERS AND PRIORITIZING TOXIC CHEMICALS AFFECTING CRASSOSTREA VIRGINICA Jadavpur University, Kolkata, India |
| Keynote lectures | |
| 11:00 |
AI-BASED REDESIGN OF A PERTUSSIS TOXIN PT-A PROTEIN FOR A VACCINE USE
Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences, Moscow, Russia
|
| 11:30 |
METRICS FOR UNBIASED SELECTION OF MACHINE LEARNING REGRESSION MODELS
Jadavpur University, India
|
| Oral presentations | |
|
12:00
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IMPROVING THE ACCURACY AND GENERALIZABILITY OF MOLECULAR PROPERTY REGRESSION MODELS WITH A SUBSTRUCTURE-SUBSTITUTION-RULE-INFORMED FRAMEWORK Tsinghua University, Beijing, China |
|
12:20
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A WORKFLOW FOR BUILDING (Q)SAR MODELS WITH IMBALANCED AND HETEROGENEOUS DATA Institute of Biomedical Chemistry, Moscow, Russia |
|
12:40
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ARTIFICIAL INTELLIGENCE IN DRUG DISCOVERY: FROM DRUG-TARGET INTERACTIONS AND SYNERGISTIC DRUG COMBINATIONS TO GENERATIVE MOLECULAR DESIGN Institute of Biochemistry and Biophysics, University of Tehran, Tehran, Iran |
lunch break 13:00-16:00 |
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Chairmans: Roman Zubarev and Dmitry Osolodkin |
|
| Keynote lectures | |
| 16:00 |
LIPOPHILICITY IN DRUG DESIGN: EVOLUTION FROM THE RULE OF FIVE TO AI-DRIVEN DISCOVERY
University of Costa Rica, San Pedro, San José, Costa Rica; National Advanced Computing Collaboratory (CNCA), National High Technology Center (CeNAT), Costa Rica
|
| 16:30 |
DATASET CONSTRAINTS: A CASE OF PHARMACOLOGICALLY STRATIFIED MULTI-TARGET QSAR BENCHMARK FOR OPIOID RECEPTOR FUNCTIONAL ACTIVITY
Division of Pharmaceutical Sciences, School of Pharmacy, University of Wyoming, United States
|
| 17:00 |
GRAND CHALLENGES FOR PREDICTIVE MODELING IN SMALL MOLECULE DRUG DISCOVERY
Psivant Therapeutics, Boston, MA, United States
|
| 17:30 |
WEB SERVICES FOR IN SILICO TOXICITY PREDICTION IN PRECLINICAL DRUG DEVELOPMENT
Institute of Biomedical Chemistry, Moscow, Russia
|
| Plenary lectures | |
| 18:00 |
DECRYPTING DRUG MECHANISM OF ACTION BY PROTEOMICS
Technical University of Munich, Freising, Germany
|
| 19:00 | Сlosure of the XXXII Symposium on Bioinformatics and Computer-Aided Drug Discovery |
