CHEMICAL PROTEOMICS IDENTIFIES DRUG TARGETS, RESIDENCE TIMES AND ACTION MECHANISMS

Roman Zubarev (Karolinska Institutet, Stockholm, Sweden) (Play)

COMPUTATIONAL PHYSIOLOGY AND DRUG DEVELOPMENT

Mikhail Panteleev (Center for Theoretical Problems of Physico-Chemical Pharmacology of the Russian Academy of Sciences, Moscow, Russia) (Play)

DRUG PROPERTIES AND DRUG LIGAND-BINDING COMPARISON ANALYSIS ON TENOFOVIR AND ZIDOVUDINE AS A REVERSE TRANSCRIPTASE INHIBITOR OF HIV-1

Arli Aditya Parikesit (Department of Bioinformatics, School of Life Sciences, Indonesia International Institute for Life-Sciences, Jakarta, Indonesia) (Play)

AI-POWERED IN VIVO SCREENS FOR NEUROACTIVE DRUG DISCOVERY USING ZEBRAFISH (DANIO RERIO)

Allan Kalueff (Almazov National Medical Research Center, Saint Petersburg, Russia) (Play)

FUNCTIONAL PROFILING OF MATURE VERSUS IMMATURE DENDRITIC CELL EXOSOME-SHUTTLE miRNAs

Bhaskar Ganguly (Indian Immunologicals Limited, Hyderabad, India)

THE IMPACT OF PANDEMICS, EPIDEMICS, AND THE PROLIFERATION OF ARTIFICIAL INTELLIGENCE ON (COMPUTATIONAL) DRUG DISCOVERY

G. Narahari Sastry (CSIR-North East Institute of Science and Technology, Jorhat, Assam, India; Academy of Scientific and Innovative Research, Ghaziabad, India) (Play)

MECHANISM OF THE APTAMER RECOGNITION BY SARS-COV-2 SPIKE PROTEIN REVEALED BY NANOPORE SEQUENCING AND MOLECULAR MODELING

Maria Khrenova (Lomonosov Moscow State University, Moscow, Russia) (Play)

DBAASP - A COMPREHENSIVE REPOSITORY OF NATURAL MULTIFUNCTIONAL CYCLIC ANTIMICROBIAL PEPTIDES

Natia Samsonidze (Ivane Beritashvili Center of Experimental Biomedicine, Tbilisi, Georgia) (Play)

ANALYSIS OF THE THREE-DIMENSIONAL LOCALIZATION OF THE APOBEC-INDUCED MUTATIONS IN THE CELL NUCLEUS USING Hi-C DATA

Marat Kazanov (Skolkovo Institute of Science and Technology, A.A.Kharkevich Institute for Information Transmission Problems Russian Academy of Sciences, Moscow, Russia) (Play)

VINALIGGEN: A METHOD TO GENERATE LIGPLOTS AND RETRIEVAL OF HYDROGEN AND HYDROPHOBIC INTERACTIONS FROM PROTEIN-LIGAND COMPLEXES

Prashantha Karunakar (Department of Biotechnology, Dayananda Sagar College of Engineering (Affiliated to Visvesvaraya Technological University, Belagavi), Bangalore, India) (Play)

COMPUTER-AIDED DISCOVERY OF NOVEL DRUG CANDIDATES AGAINST SARS-COV-2 TARGETING THE HEPTAD REPEAT DOMAIN 1 IN S2 PROTEIN

Alexander Tuzikov (United Institute of Informatics Problems, Institute of Bioorganic Chemistry, National Academy of Sciences of Belarus, Minsk, Belarus) (Play)

DOCKING PARADIGM IN COMPUTER-AIDED DRUG DISCOVERY

Vladimir Sulimov (Dimonta Ltd., Research Computing Center, Lomonosov Moscow State University, Moscow, Russia) (Play)

THE GLAMOUR AND GLOOM OF ENSEMBLE DOCKING

Dmitry Osolodkin (M.P. Chumakov Federal Scientific Center for Research and Development of Immunobiological Drugs of the Russian Academy of Sciences, Sechenov First Moscow State Medical University, Moscow, Russia)

NEW FLUORESCENT ANTIFUNGAL AZOLE DERIVATIVE WITH NBD-PIPERAZINE MOIETY AND ITS DOCKING-REVEALED INTERACTION WITH SOME CYTOCHROMES P450

Yaroslav Faletrov (Faculty of Chemistry, Research Institute for Physical Chemical Problems Belarusian State University, Minsk, Belarus) (Play)

IMPROVING ELECTROSTATICS DESCRIPTION IN SCORING FUNCTIONS - INSIGHTS FOR THEIR ROLE FOR DRUGS

Dmitry Shulga (Department of Chemistry at Moscow State University, Moscow, Russia) (Play)

PROGRESS AND CHALLENGES IN LIGANDS DISCOVERY FOR BITTER TASTE RECEPTORS

Masha Y. Niv (The Faculty of Agriculture, Food and Environment, The Hebrew University of Jerusalem, Israel) (Play)

GATING AND MOLECULAR PHARMACOLOGY OF TRP CHANNELS

Alexander I. Sobolevsky (Columbia University, New York, USA) (Play)

IMMUNOMODULATORY ACTIVITY OF BENZNIDAZOLE IN EHRLICH ASCITES CARCINOMA IN SILICO AND IN VIVO

Rodrigo Costa Zeferino (Department of Pharmacy, Federal University of Santa Catarina, Florianópolis, Brazil) (Play)

IN SILICO PREDICTIONS OF 2-PHENYL-3-(4-DIMETHYLAMINOPHENYL)QUINOXALINE ACTIVITY AND AKT1 INHIBITION

Ricardo Affeldt (Universidade Federal de Santa Catarina, Florianópolis, Santa Catarina, Brazil) (Play)

DRUG REPURPOSING OF HNMT INHIBITORS AND THEIR EVALUATION IN SCOPOLAMINE-INDUCED AMNESIA MODEL

Maricarmen Hernandez Rodriguez (Escuela Superior de Medicina, Mexico city, Mexico) (Play)

OPTIMIZATION OF QSAR MODELS FOR VIRTUAL SCREENING

Hanoch Senderowitz (Department of Chemistry, Bar-Ilan University, Ramat Gan, 5290002, Israel) (Play)

EXPOSING THE LIMITATIONS OF MOLECULAR MACHINE LEARNING WITH ACTIVITY CLIFFS

Derek van Tilborg (Eindhoven University of Technology, Eindhoven; Centre for Living Technologies, Utrecht, The Netherlands)

A COMPARATIVE STUDY OF SAFETY AND PHARMACOKINETIC PARAMETERS BETWEEN STATINS, BILE ACID SEQUESTRANTS, AND EZETIMIBE AS DIFFERENT CLASSES OF LOW-DENSITY LIPOPROTEIN (LDL) CHOLESTEROL-LOWERING DRUGS IN SILICO

Vincent Villanueva (Department of Biochemistry, Faculty of Pharmacy, University of Santo Tomas, Manila, Philippines)

MODELING OF MIF-AIF INTERACTIONS IN FIELD OF ALLOSTERIC INHIBITORS DESIGN

Maxim Gureev (I.M. Sechenov First Moscow State Medical University, Moscow, Russia)

SELECTION PROCESS OF PHYTOCHEMICALS FOR UTILIZATION IN DISINFECTION OF DRINKING WATER

Humayun Wali (Department of Chemical Engineering, University of Engineering and Technology, Lahore, Pakistan) (Play)

FROM BASIC PRINCIPLES TO COMPUTATIONALLY REFINED MODELS FOR A PRACTIC SYNTHESIS OF THE NANO-TARGETABLE POLYMERIC ANTIVIRALS

Alexander Serbin (Biomodulators & Drugs RC, Health RDF, A.V. Topchiev Institute of Petrochemical Synthesis Russian Academy of Sciences, Moscow, Russia) (Play)

PLANT EXTRACTS IN CANCER THERAPY A COMPREHENSIVE ANALYSIS OF ANTICANCER ACTIVITY AND MOLECULAR DOCKING PROFILES

Nehal Rami (Department of Microbiology, Mehsana Urban Institute of Sciences, Faculty of Science, Ganpat University, Gujarat, India)

CONFORMATIONAL DYNAMICS AND STABILITY OF MYCOLIC ACIDS BILAYERS FROM THE MYCOBACTERIUM TUBERCULOSIS OUTER MEMBRANE

Stanislav Ignatov (Lobachevsky State University of Nizhny Novgorod, Russia) (Play)

LISTEN TO A SYMPHONY OF EPIGENOMICS WHEN SEEKING FOR DRUG TARGETS

Alexander Kel (geneXplain GmbH, Wolfenbüttel, Germany; Institute of Chemical Biology and Fundamental Medicine, Novosibisk, Russia; RCSI, Dublin, Ireland) (Play)

DEEP GENERATIVE MODEL FOR DRUG DESIGN FROM PROTEIN TARGET SEQUENCE

Yangyang Chen (Department of Computer Science University of Tsukuba, Tsukuba, Japan) (Play)

IN SILICO ANALYSIS OF VARIOUS FUNGAL SECONDARY METABOLITES AND ANTIRETROVIRAL DRUGS ON ITS MOLECULAR BINDING TO NIPAH VIRUS PROTEINS INVOLVED IN CELLULAR ATTACHMENT, FUSION, AND REPLICATION

Christian Renz Algenio (Department of Biology, College of Science, Polytechnic University of the Philippines, Manila, Philippines) (Play)

FIRST QSTR REPORT ON RATS CHRONIC AND SUB-CHRONIC TOXICITY OF DIVERSE CLASS OF CHEMICALS

Ankur Kumar (Drug Discovery and Development Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, India) (Play)

DEVELOPMENT OF A GLOBAL Q-RASAR MODEL FOR THE EFFICIENT QUANTITATIVE PREDICTIONS OF SKIN SENSITIZATION POTENTIAL OF DIVERSE ORGANIC CHEMICALS

Arkaprava Banerjee (Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, India) (Play)

INVESTIGATION OF LEISHMANIA DONOVANIS KEY PATHWAYS BY COMPARATIVE NETWORK ANALYSIS TO UNCOVER NEW THERAPEUTIC TARGETS

Upasana Hazarika (Department of Molecular Biology and Biotechnology, Tezpur University, Assam, India) (Play)

SPATIAL CHARACTERISTICS AND PREDICTION OF PROBABLE ACTIVITY AND TOXICITY OF STREPTOMYCIN AND ITS DERIVATIVES USING PASS-PROGRAM

Assel Diyar (Asfendiyarov Kazakh National Medical University, Almaty, Republic of Kazakhstan) (Play)

SEARCH FOR NEW ANXIOLYTIC SUBSTANCES BY NEURAL NETWORK MODELING USING MULTIPLE DOCKING

Maksim Perfilev (Research Center for Innovative Medicines, Laboratory for Information Technologies in Pharmacology and Computer Modeling of Drugs, Volgograd State Medical University, Volgograd, Russia) (Play)

A NEW TARGET TO OVERCOME ABC TRANSPORTER ACCOSITED CHEMORESISTANCE OF TUMOR CELLS

Aleksandra Sagaidak (Laboratory of Molecular Pharmacology, Saint Petersburg State Institute of Technology, Saint Petersburg, Russia) (Play)

ARTEMIS - STUDYING THE COMMUNICATION OF BIOMOLECULES USING INFORMATION THEORY

Ruslan Mallaev (M.M. Shemyakin and Yu.A. Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences, Moscow, Russia)

PREDICTION OF TOXICITY ENDPOINTS AS A PATHWAY TOWARDS MINIMISING RISKS IN DRUG DEVELOPMENT

Dmitrii Shkil (Syntelly LLC, Skolkovo Institute of Science and Technology, Skolkovo, Russia) (Play)

STRUCTPLM - ENHANCING PROTEIN REPRESENTATIONS WITH STRUCTURAL INFORMATION

Daria Frolova (Ligand Pro, Skolkovo Institute of Science and Technology, Moscow, Russia) (Play)

GENERATIVE HETERO-ENCODER MODEL FOR DE NOVO DESIGN OF SMALL-MOLECULE COMPOUNDS AS POTENTIAL INHIBITORS OF BCR-ABL TYROSINE KINASE

Anna Karpenko (United Institute of Informatics Problems, National Academy of Sciences of Belarus, Minsk, Belarus) (Play)

EDGAR - A DEEP LEARNING-BASED PROGRAM FOR PREDICTION OF FOLDING ENERGY OF NUCLEIC ACIDS

Ivan Kuznetsov (Moscow University of Finance and Law, Moscow, Russia) (Play)

A COMPREHENSIVE DATABASE FOR PREDICTING METABOLISM OF XENOBIOTICS BY HUMAN MICROBIOME

Anton Kolodnitsky (Institute of Biomedical Chemistry, Moscow, Russia) (Play)

DEVELOPMENT OF A STANDARDIZED APPROACH FOR TRANSFER LEARNING WITH QSAR MODELS

Luis Melo (Federal University of Paraiba, João Pessoa, Brazil) (Play)

CHEMICAL MULTIVERSE AND DIVERSITY OF FOOD CHEMICALS

Juan Felipe Avellaneda-Tamayo (DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, Universidad Nacional Autónoma de México, Mexico City, Mexico) (Play)

EXPANDING THE EPIGENETIC RELEVANT CHEMICAL SPACE IDENTIFICATION OF DNA METHYLTRANSFERASE I ACTIVATORS

Massyel Martinez (National Autonomous University of Mexico, Mexico) (Play)

CHEMOINFORMATIC ANALYSIS OF NATURAL PRODUCTS FROM MEXICO

Carlos Daniel Ramirez Marquez (DIFACQUIM research group, Department of Pharmacy, National Autonomous University of Mexico, Mexico City, Mexico) (Play)

IN SILICO SCREENING OF COMMERCIAL DRUG-LIKE COMPOUNDS FOR COVALENT INHIBITION OF TC80 INSIGHTS INTO MECHANISM AND PROMISING CANDIDATES FOR THE TREATMENT AGAINST CHAGAS DISEASE

Mly Huiza (Chemical Student Society for Research, Perú) (Play)

DISSECTING ETIOLOGY OF MALADIES OF THE MIND WITH VERY LARGE MEDICAL DATASETS

Andrey Rzhetsky (University of Chicago, Chicago, IL, USA) (Play)

IT WAS TWENTY YEARS AGO TODAY: HOW OMICS HAVE SUCCEEDED IN PERSONALIZED MEDICINE

Mikhail Pyatnitskiy (Institute of Biomedical Chemistry, Moscow, Russia) (Play)

SEARCH FOR INHIBITORS OF SURFACE VIRAL PROTEINS I TYPE BY MOLECULAR MODELLING

Sophia Borisevich (Ufa Institute of Chemistry of the Ufa Federal Research Center of Russian Academy of Sciences, Ufa, Russia) (Play)

IN SILICO PREDICTION OF CELL-LINES CYTOTOXICITY OF DRUG-LIKE COMPOUNDS BASED ON THEIR STRUCTURAL FORMULA

Alexey Lagunin (Institute of Biomedical Chemistry, Pirogov Russian National Research Medical University, Moscow, Russia) (Play)

EVALUATION OF SELECTED INDIGENOUS SPICES-AND HERBS-DERIVED SMALL MOLECULES AS POTENTIAL INHIBITORS OF SREBP1 AND ITS IMPLICATIONS FOR BREAST CANCER USING MD SIMULATIONS AND MMPBSA CALCULATIONS

Urvashi Tiwari (Department of Biosciences, Integral University, Lucknow, Uttar Pradesh, India) (Play)

SEMISYNTHETIC TRITERPENOIDS AS PROMISING BLOCKERS OF AGGRESSIVENESS-RELATED TRAITS IN GLIOBLASTOMA MULTIFORME IN SILICO, IN VITRO, AND IN VIVO APPROACHES

Andrey Markov (Institute of Chemical Biology and Fundamental Medicine Siberian Branch of the Russian Academy of Science, Novosibirsk, Russia) (Play)

COMPUTER PREDICTION AND IN VITRO STUDY OF ANTIVIRAL ACTIVITY OF HETEROCYCLIC SYSTEMS CONTAINING THIOPYRANO2,3-bQUINOLINE AND TETRAZOLE MOIETIES

Vladimir Ostrovskii (Saint Petersburg Federal Research Center of the Russian Academy of Sciences, Saint Petersburg, Russia) (Play)

Q-RASAR VS. QSAR: EFFICIENT PREDICTIONS OF ACTIVITY/PROPERTY/ TOXICITY ENDPOINTS

Kunal Roy (Department of Pharmaceutical Technology, Jadavpur University, Kolkata, India) (Play)

MOLECULAR MODELLING AND RECENT EXPERIMENTAL STUDIES OF AMPA RECEPTOR MODULATORS: BINDING MODES AND PHYSIOLOGICAL EFFECTS

Vladimir Palyulin (Department of Chemistry, Lomonosov Moscow State University, Moscow, Russia) (Play)

COMPUTER-AIDED DESIGN OF NOVEL TSPO-LIGANDS - POTENTIAL NEUROPSYCHOTROPIC AGENTS

Grigory Mokrov (Zakusov Research Institute of Pharmacology, Russia) (Play)

CONSENSUS MODELING OF ANXIOLYTIC ACTIVITY OF CHEMICAL COMPOUNDS BY CONVOLUTIONAL NEURAL NETWORKS

Pavel Vassiliev (Volgograd State Medical University, Volgograd, Russia) (Play)

A FRESH ANGLE ON P-GLYCOPROTEIN TO OVERCOME TUMOR CHEMORESISTANCE

Daria Novikova (Laboratory of Molecular Pharmacology, Saint Petersburg State Institute of Technology, Saint Petersburg, Russia) (Play)

MACHINE LEARNING PREDICTION OF MYCOBACTERIAL CELL WALL PERMEABILITY OF DRUGS AND DRUG-LIKE COMPOUNDS

Eugene Radchenko (Lomonosov Moscow State University, Russia) (Play)

A CASE STUDY OF STRUCTURE-BASED DRUG DESIGN WITH CYSTEINYL LEUKOTRIENE G-PROTEIN COUPLED RECEPTORS

Alexey Mishin (Research Center for Molecular Mechanisms of Aging and Age-related Diseases, Moscow Institute of Physics and Technology, Dolgoprudny, Russia) (Play)

MOLECULAR MODELING OF GLUTAMATE ACYLATION MECHANISM IN THE ACTIVE SITE OF N-ACETYLGLUTAMATE SYNTHASE

Anna Kulakova (Lomonosov Moscow State University, Moscow, Russia) (Play)

EXPANDING THE CHEMICAL SPACE AND MULTIVERSE OF NATURAL PRODUCTS AND FOOD CHEMICALS

José L. Medina-Franco (DIFACQUIM research group, National Autonomous University of Mexico, Mexico City, Mexico) (Play)

AUTOMATING THE RATIONAL DESIGN OF GLYCOMIMETIC DRUGS

Robert J. Woods (Complex Carbohydrate Research Center, University of Georgia, Athens, USA) (Play)

AMPHIPHILIC MEMBRANE-ACTIVE PEPTIDES: BROAD-SPECTRUM ANTIBACTERIAL ACTIVITY ALONE AND IN COMBINATION WITH ANTIBIOTICS AND STRUCTURAL INSIGHTS

Keykavous Parang (Center for Targeted Drug Delivery, Department of Biomedical and Pharmaceutical Sciences, Chapman University School of Pharmacy, Irvine, CA, USA) (Play)