The E-poster session of the Symposium BCADD-2026

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.

Monday October 19, 2026
Chairmans: Vladimir Poroikov and Roman Efremov
08:30	Opening of the Symposium
Plenary lectures
09:00	MACHINE LEARNING AND AI APPROACHES IN BIOCATALYSIS AND IMMUNOCHEMISTRY Alexander G. Gabibov Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry of the Russian Academy of Sciences, Moscow, Russia
Oral presentations
10:00	PREDICTION OF T-CELL EPITOPES INTERACTIONS WITH MAJOR HISTOCOMPATIBILITY COMPLEX II USING THEIR STRUCTURAL FORMULAS Anton Smirnov Pirogov Russian National Research Medical University, Moscow, Russia
10:20	MOLECULAR MODELING OF INTERACTIONS BETWEEN S-GATIFLOXACIN ANTIBODY AND DIFFERENT FLUOROQUINOLONES Yulia Meteleshko Chemistry Department, M.V. Lomonosov Moscow State University, Moscow, Russia
10:40	COMPUTATIONAL TARGETING OF IMMUNE AND GLYCO-IMMUNE CHECKPOINTS IN CAR T-CELL THERAPY Patricia Sobral NOVA FCT, Caparica, Lisbon, Portugal
Keynote lectures
11:00	A DYNAMIC QSPR FRAMEWORK FOR UNDERSTANDING DRUG RESISTANCE Maria Khrenova Department of Chemistry, M. V. Lomonosov Moscow State University, Moscow, Russia
11:30	GENERATIVE DRUG DESIGN: FROM FRAGMENT SEEDS TO SMALL MOLECULE LEADS Jordi Mestres Chemotargets, Barcelona, Spain
Oral presentations
12:00	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 Md Iftehimul Institute of Biotechnology, Bangladesh Agricultural University, Chapai Nawabganj, Bangladesh
12:20	A MACHINE LEARNING-DRIVEN BIOPROSPECTING OF CHOLINERGIC MEDICINAL PLANTS FOR PUTATIVE LEADS AGAINST BUTYRYLCHOLINESTERASE TOWARD ALZHEIMER'S CARE Gyebi Gideon Durban University of Technology, Durban, South Africa
12:40	ELUCIDATING THE MOLECULAR CROSSTALK BETWEEN PARKINSON'S DISEASE AND LEVODOPA-INDUCED DYSKINESIA: A NETWORK PHARMACOLOGY APPROACH Anchal Arora Punjabi University, Patiala, India
lunch break 13:00-15:00
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 Alan M. Jones School of Pharmacy, University of Birmingham, Birmingham, UK
15:30	AI IN DRUG TARGET DISCOVERY: HOPES, HYPE, AND REALITY Alexander Kel geneXplain GmbH, Wolfenbuettel, Germany
Oral presentations
16:00	EXPLAINABLE AI GUIDES LEAD OPTIMIZATION OF HUMAN DHFR INHIBITORS USING A PUBCHEM FINGERPRINT-BASED QSAR MODEL Ibrahim Maattallaoui Abdelmalek Essaadi University, Tangier, Morocco
16:20	ACTION-BASED HYBRID KNOWLEDGE GRAPH LEARNING FOR DRUG REPURPOSING AND FUTURE DIRECTIONS TOWARD EXPLAINABLE AI Marzieh Khodadadi AghGhaleh 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 Ekaterina Grigoreva 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 Robert Woods Complex Carbohydrate Research Center, University of Georgia, Athens, USA
17:30	CONTEXT-AWARE BIOACTIVITY MODELING: FROM REPRESENTATION TO PREDICTIVE SPACE Karina Martinez Mayorga National Autonomous University of Mexico, Mexico City, Mexico
Oral presentations
18:00	INTEGRATING PASS, LLM ANALYSIS, AND MOLECULAR DOCKING TO UNCOVER A TARGET SWITCH IN PYRIMIDINE DERIVATIVES Tatyana Grigoreva St. Petersburg State Institute of Technology (Technical University), St. Petersburg, Russia
18:20	LITBIOME: AN INTEGRATED WEB SERVICE FOR BIOMEDICAL TEXT MINING Nadezhda Biziukova Institute of Biomedical Chemistry, Moscow, Russia
18:40	AN INTEGRATED BIBLIOMETRIC AND HUMAN TRANSCRIPTOMIC WORKFLOW FOR DRUG REPURPOSING IN PARKINSON'S DISEASE Saahithi Poluri Round Rock High School, Round Rock, USA

Tuesday October 20, 2026
Chairmans: Rajesh Goel and Dmitry Shulga
Keynote lectures
09:00	TOWARDS DATA-DRIVEN DESIGN OF VISIBLE-LIGHT PHOTOSWITCHES AS PHOTOPHARMACOLOGICAL AGENTS Pavel Sidorov Hokkaido University, Japan
09:30	LIGAND-MEDIATED CONFORMATIONAL PLASTICITY OF THE PORE DOMAIN OF TRPV6 ION CHANNEL Irina I. Veretenenko Research Institute for Systems Biology and Medicine, Moscow, Russia
Oral presentations
10:00	SPELL: AN INTERACTIVE PLATFORM FOR STRUCTURE-GUIDED LIGAND DESIGN AND FRAGMENT REPLACEMENT Daria Ryabchenko Ligand Pro, Moscow, Russia
10:20	THE NATURE OF NON-ARRHENIUS KINETICS IN THE HEAT DENATURATION OF PROTEINS Alexey Baklanov Institute of Chemical Kinetics and Combustion SB RAS, Novosibirsk, Russia
10:40	PREDICTOR-GUIDED DE NOVO DESIGN OF NDM-1 INHIBITORS FEATURING REWARD-DRIVEN ZINC-BINDING MOTIFS Ivan Burov Lomonosov Moscow State University, Moscow, Russia
11:00	A POCKET-CENTRIC TRAIN-TEST SPLIT REDUCES DATA LEAKAGE IN STRUCTURE-BASED DEEP LEARNING Sergei Evteev P. Hertsen Moscow Oncology Research Institute, Moscow, Russia
11:20	STRUCTURE-BASED PRIORITIZATION OF DIKETOPIPERAZINE SCAFFOLDS FOR CLASS A GPCR RECOGNITION Sepideh Jafari Institute of General and Ecological Chemistry, Faculty of Chemistry, University of Technology, Lodz, Poland
11:40	INTEGRATIVE QSAR, STRUCTURAL BIOPHYSICS, AND NETWORK PHARMACOLOGY PIPELINE FOR MULTITARGET ANTICANCER DRUG DISCOVERY Abdelouahab Dehimat University of M'sila, M'sila, Algeria
Keynote lectures
12:00	LIGAND-RECEPTOR INTERACTION INSIGHTS FROM IN SILICO REVERSE FRAGMENT BASED DRUG DISCOVERY (R-FBDD) FOR KNOWN DRUGS AND LEAD COMPOUNDS Dmitry Shulga Department of Chemistry, M. V. Lomonosov Moscow State University, Moscow, Russia
12:30	CRUSH: A CHEMISTRY-AWARE MOLECULAR FRAGMENTATION ALGORITHM FOR EXPANDED CHEMICAL SPACE EXPLORATION Edgar Lopez-Lopez DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, National Autonomous University of Mexico, Mexico; Department of Pharmaceutical Biosciences, Uppsala University, Uppsala, Sweden
lunch break 13:00-15:00
Chairmans: Athina Geronikaki and Alexey Lagunin
Young Scientists flash presentations
15:00	INTEGRATED QSAR RISK ASSESSMENT AND TRANSCRIPTOMIC EVALUATION OF CHEMICAL SAFETY: APPLICATIONS TO FOOD CONTACT SUBSTANCES AND CHRONIC ULTRA-LOW-DOSE ROUNDUP EXPOSURE Ankur Kumar Jadavpur University, Kolkata, India
15:10	COMPUTATIONAL DESIGN OF TRASTUZUMAB CONJUGATES WITH HIGH CHELATOR-TO-ANTIBODY RATIOS Anastasiya Elizarova HSE University, St. Petersburg, Russia
15:20	MECHANISTIC DECODING OF TARGET PHOTOTOXICITY: A COMPUTATIONAL STUDY POWERED BY ESIGNS Sofia Sousa Almeida NOVA FCT, Lisbon, Portugal
15:30	COMPARATIVE EXPERIMENTAL AND COMPUTATIONAL ANALYSIS OF AAV9 AND AAVRH.10 TRANSPORT ACROSS THE BLOOD–BRAIN BARRIER Viktoria Feoktistova ITMO University, St. Petersburg, Russia
15:40	COMPUTATIONAL IDENTIFICATION OF STRUCTURAL DETERMINANTS ASSOCIATED WITH TRANSESTERIFICATION ACTIVITY IN MICROBIAL LIPASES Sahana Harisha 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 Dmitrii Gromak HSE University, Moscow, Russia
16:00	WHICH OXIRANE CARBON DOES ASP12 ATTACK? QM/MM FREE-ENERGY PROFILES OF THE COVALENT INHIBITION OF KRAS(G12D) BY YK-8S Ekaterina Ilyukhina Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, Moscow, Russia
16:10	CHEMOMETRIC MODELLING FOR TOXICITY ASSESSMENT OF DIVERSE CHEMICALS IN STONEFLY: A STEP TOWARDS ENHANCED RISK EVALUATION Disha Mahapatra Jadavpur University, Kolkata, India
16:20	CHATGPT-LIKE TOOLS IN BIOINFORMATICS: ARCHITECTURAL APPROACHES AND FUNCTIONALITY OF EXPASYGPT, STRING-CHAT, AND MEGA-GPT Yana Syrovatskaya Sechenov First Moscow State Medical University, Moscow, Russia
16:30	THE COMPARATIVE ANALYSIS OF 2D AND 3D STRUCTURAL REPRESENTATIONS FOR AI-QSAR MODELING OF HUMAN CYP24A1 INHIBITORS Alexandra Yakusheva Belarusian State University, Minsk, Belarus
16:40	DIMENSIONALITY REDUCTION AND CLUSTERING FRAMEWORK FOR MAPPING HYDROLASE ACTIVE SITE DYNAMICS Mikhail Kuznetsov Lomonosov Moscow State University, Moscow, Russia
16:50	C3-FUNCTIONALIZED ANDROSTANE HYDRAZONO-HYDRAZIDES: NEW CANDIDATES FOR AKR1C3 INHIBITION Djordje Jankovic University of Novi Sad, Novi Sad, Serbia
17:00	PCA-BASED ASSESSMENT OF CONFORMATIONAL ENSEMBLES OF AChE AND BChE FOR SELECTIVE CHOLINESTERASE INHIBITOR SEARCH Elizaveta Shikina Lomonosov Moscow State University, Moscow, Russia
17:10	ASSAY-AWARE LEARNING-TO-RANK FOR ROBUST MOLECULAR ACTIVITY PREDICTION FROM HETEROGENEOUS BIOACTIVITY DATA Luis Melo Federal University of Paraiba, João Pessoa, Brazil
17:20	RETRIEVAL-AUGMENTED LLM SYSTEMS FOR BIOMEDICAL QUESTION ANSWERING AND PREDICTION INTERPRETATION Rustam Taktashov Institute of Biomedical Chemistry, Moscow, Russia
17:30	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 Andrey Justin Mayo Cesar Universidad Científica del Sur, Lima, Peru
17:40	MANIA: A REPRODUCIBLE RESIDUE INTERACTION NETWORK PIPELINE FOR MOLECULAR DYNAMICS ANALYSIS OF THE TUMOR-ASSOCIATED TRANSPORTER NaPi2b (SLC34A2) Andrey Illarionov Institute of Fundamental Medicine and Biology, Kazan Federal University, Kazan, Russia
17:50	DESIGN OF POTENTIAL DNA METHYLTRANSFERASE 1 INHIBITORS USING GENERATIVE MODELS Erik Diaz-Dionisio 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 Pedro J. Ballester Department of Bioengineering, Imperial College London, London, UK
18:30	ACCELERATING BIOLOGICAL DISCOVERY WITH AI Cesar de la Fuente-Nunez University of Pennsylvania, USA

Wednesday October 21, 2026
Chairmans: Kunal Roy and Irina Panina
Keynote lectures
09:00	ATOMISTIC INSIGHTS INTO A LANTIBIOTIC’S MECHANISM: AN INTEGRATED MOLECULAR DYNAMICS AND BIOPHYSICAL STUDY Irina Panina 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 Giulio Vistoli Università degli Studi di Milano, Milano, Italy
Oral presentations
10:00	BIOMARKER-GUIDED Q-RASAR MODELING OF ANTIBIOTICS-MICROPLASTICS MIXTURES: TOWARDS PREDICTIVE AQUATIC TOXICOLOGY AND RESISTANCE RISK ASSESSMENT Shubha Das Jadavpur University, Kolkata, India
10:20	ADMETOX-AI: MULTI-TASK DEEP LEARNING PLATFORM FOR COMPREHENSIVE ADMET PROPERTY PREDICTION Rodion Bykadorov ADMETox.AI, Rostov-on-Don, Russia
10:40	MULTIVARIATE QSAR MODELING FOR IDENTIFYING STRUCTURAL DRIVERS AND PRIORITIZING TOXIC CHEMICALS AFFECTING CRASSOSTREA VIRGINICA Prodipta Bhattacharyya Jadavpur University, Kolkata, India
Keynote lectures
11:00	AI-BASED REDESIGN OF A PERTUSSIS TOXIN PT-A PROTEIN FOR A VACCINE USE Anton Chugunov Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences, Moscow, Russia
11:30	METRICS FOR UNBIASED SELECTION OF MACHINE LEARNING REGRESSION MODELS Kunal Roy Jadavpur University, India
Oral presentations
12:00	IMPROVING THE ACCURACY AND GENERALIZABILITY OF MOLECULAR PROPERTY REGRESSION MODELS WITH A SUBSTRUCTURE-SUBSTITUTION-RULE-INFORMED FRAMEWORK Boxue Tian Tsinghua University, Beijing, China
12:20	A WORKFLOW FOR BUILDING (Q)SAR MODELS WITH IMBALANCED AND HETEROGENEOUS DATA Leonid Stolbov Institute of Biomedical Chemistry, Moscow, Russia
12:40	ARTIFICIAL INTELLIGENCE IN DRUG DISCOVERY: FROM DRUG-TARGET INTERACTIONS AND SYNERGISTIC DRUG COMBINATIONS TO GENERATIVE MOLECULAR DESIGN Sajjad Gharaghani Institute of Biochemistry and Biophysics, University of Tehran, Tehran, Iran
lunch break 13:00-16:00
Chairmans: Roman Zubarev and Dmitry Osolodkin
Keynote lectures
16:00	LIPOPHILICITY IN DRUG DESIGN: EVOLUTION FROM THE RULE OF FIVE TO AI-DRIVEN DISCOVERY William Zamora 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 Khaled M. Elokely Division of Pharmaceutical Sciences, School of Pharmacy, University of Wyoming, United States
17:00	GRAND CHALLENGES FOR PREDICTIVE MODELING IN SMALL MOLECULE DRUG DISCOVERY Woody Sherman Psivant Therapeutics, Boston, MA, United States
17:30	WEB SERVICES FOR IN SILICO TOXICITY PREDICTION IN PRECLINICAL DRUG DEVELOPMENT Alexey A. Lagunin Institute of Biomedical Chemistry, Moscow, Russia
Plenary lectures
18:00	DECRYPTING DRUG MECHANISM OF ACTION BY PROTEOMICS Bernhard Küster Technical University of Munich, Freising, Germany
19:00	Сlosure of the XXXII Symposium on Bioinformatics and Computer-Aided Drug Discovery

The Program of the Symposium

Monday October 19, 2026

Chairmans: Vladimir Poroikov and Roman Efremov

lunch break 13:00-15:00

Chairmans: Jose Medina-Franco and Oxana Galzitskaya

Tuesday October 20, 2026

Chairmans: Rajesh Goel and Dmitry Shulga

lunch break 13:00-15:00

Chairmans: Athina Geronikaki and Alexey Lagunin

Wednesday October 21, 2026

Chairmans: Kunal Roy and Irina Panina

lunch break 13:00-16:00

Chairmans: Roman Zubarev and Dmitry Osolodkin

Contact Us

Email

The Program of the Symposium

Monday October 19, 2026

Chairmans: Vladimir Poroikov and Roman Efremov

lunch break 13:00-15:00

Chairmans: Jose Medina-Franco and Oxana Galzitskaya

Tuesday October 20, 2026

Chairmans: Rajesh Goel and Dmitry Shulga

lunch break 13:00-15:00

Chairmans: Athina Geronikaki and Alexey Lagunin

Wednesday October 21, 2026

Chairmans: Kunal Roy and Irina Panina

lunch break 13:00-16:00

Chairmans: Roman Zubarev and Dmitry Osolodkin

Contact Us

Email

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