COMPUTATIONAL DESIGN AND REPURPOSING OF DRUGS FOR CORONAVIRUSES AND DRUG RESISTANT PATHOGENS

David Winkler

Monash Institute of Pharmaceutical Sciences, Melbourne, Australia (Play)

SUCCESSFUL APPLICATION OF COMPUTING METHODS TO DEVELOPMENT SARS-COV-2 INHIBITORS

Vladimir Sulimov

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

PITFALLS OF SARS-COV2 MAIN PROTEASE COVALENT INHIBITION MODELING WITH THE COMBINED QUANTUM AND MOLECULAR MECHANICS APPROACHES

Igor Polyakov

Lomonosov Moscow State University, Moscow, Russia (Play)

MODELLING LETHALITY AND TERATOGENICITY OF ZEBRAFISH (DANIO RERIO) DUE TO β-LACTAM ANTIBIOTICS EMPLOYING THE QSTR APPROACH

Aniket Nath

Jadavpur University, Kolkata, India (Play)

SIXTY YEARS IN SCIENCE OF PROFESSOR NIKOLAY S. ZEFIROV: FROM ORGANIC SYNTHESIS, CONFORMATIONAL ANALYSIS AND REACTION DESIGN - TO MEDICINAL CHEMISTRY AND CADD

Vladimir Palyulin

Faculty of Chemistry, Lomonosov Moscow State University, Moscow, Russia (Play)

EXTENDED SIMILARITY INDICES: BENEFITS OF COMPARING MORE THAN TWO OBJECTS SIMULTANEOUSLY. THEORY, SPEED, CONSISTENCY, AND DIVERSITY SELECTION

Károly Héberger

HUN-REN Research Centre for Natural Sciences, Budapest, Hungary (Play)

MOLECULAR MODELING OF BACTERIAL RESISTANCE. THE ROLE OF DYNAMIC BEHAVIOR OF PROTEIN COMPLEXES WITH SUBSTRATES OR INHIBITORS

Maria G. Khrenova

Lomonosov Moscow State University, Moscow, Russia (Play)

DECIPHERING CAP1 AS A SIGNIFICANT DRUGGABLE TARGET IN COMBATING CANDIDA ALBICANS PATHOGENESIS AND MULTIDRUG RESISTANCE

Neha Jaiswal

National Institute of Technology Raipur, Raipur, India

MODELING, SYNTHESIS AND IN VITRO TESTING OF PEPTIDES BASED ON UNUSUAL AMINO ACIDS AS POTENTIAL ANTIBACTERIAL AGENTS

Armen Sargsyan

Scientific and Production Center "Armbiotechnology" NAS RA, Yerevan, Armenia

DEVELOPMENT AND APPLICATION OF A WEB-BASED INTEGRATED PLATFORM D3CARP FOR TARGET PREDICTION AND VIRTUAL SCREENING

Weiliang Zhu

Shanghai Institute of Materia Medica Chinese Academy of Sciences, Shanghai, China (Play)

COMBATING CYSTIC FIBROSIS: COMPUTATIONAL STUDIES ON CFTR

Hanoch Senderowitz

Bar-Ilan University Faculty of Exact Sciences, Ramat-Gan, Israel (Play)

ESTIMATION OF RETENTION TIME OF ORGANIC PESTICIDES IN HUMAN MILK USING QSPR AND READ-ACROSS METHODS AN ALTERNATIVE APPROACH TO EXPERIMENTAL HAZARDS ASSESSMENT

Ankur Kumar

Jadavpur University, Kolkata, India (Play)

MULTI-TARGET NEURAL NETWORK MODEL OF ANXIOLYTIC ACTIVITY OF CHEMICAL COMPOUNDS BASED ON CORRELATION CONVOLUTION OF ENERGY SPECTRA OF MULTIPLE DOCKING

Pavel Vassiliev

Volgograd State Medical University, Volgograd, Russia (Play)

NETWORK PHARMACOLOGY REVEALED THE POTENTIAL OF BITTER HONEY IN SUPPRESSION OF CEREBRAL MALARIA-INDUCED INFLAMMASOME

Michael Daniyan

Obafemi Awolowo University, Ile-Ife, Nigeria (Play)

STRUCTURAL PHARMACOLOGY OF TRANSIENT RECEPTOR POTENTIAL CHANNELS

Arthur Neuberger

Columbia University, New York, USA

FINE MAPPING OF BIOMOLECULAR SURFACES USING THE NEW MOLECULAR SURFACE TOPOGRAPHY (MST) WEB TOOL

Yury Trofimov

Shemyakin and Ovchinnikov Institute of Bioorganic Chemistry, Moscow, Russia (Play)

UNIFIED LATIN AMERICAN NATURAL PRODUCT DATABASE LANAPDB

Alejandro Gomez Garcia

National Autonomous University of Mexico, Mexico City, Mexico (Play)

IS CHEMICAL SPACE OF RUSSIAN VENDOR CATALOGUES SUFFICIENT FOR LEAD DISCOVERY

Dmitry Osolodkin

Chumakov FSC RnD IBP Russian Academy of Sciences (Institute of Poliomyelitis), Moscow, Russia

LATIN AMERICAN PHYTOCHEMICAL DERIVATIVES AS PROMISING CANDIDATES FOR GALLSTONE DISEASE THERAPY INSIGHTS FROM MOLECULAR SCREENING, MOLECULAR DOCKING, DENSITY FUNCTIONAL THEORY, AND MOLECULAR DYNAMICS STUDIES

Jaime Tamayo

Universidad Nacional Mayor de San Marcos, Lima, Peru (Play)

CHRONOBIOTICSDB - WORLD FIRST DATABASE OF CIRCADIAN RHYTHM'S PHARMACOLOGICAL MODULATORS

Ilya Solovev

Pitirim Sorokin Syktyvkar State University, Syktyvkar, Russia (Play)

COCONUT 2.0 DATABASE AND AUTOMATED LITERATURE MINING USING DECIMER.AI

Kohulan Rajan

Friedrich Schiller University, Jena, Germany (Play)

MASHINE LEARNING ESTIMATION OF THE SMALL MOLECULE SELECTIVITY INDEX VALUE FOR INFLUENZA VIRUS STRAIN AH1N1

Alexey Egorov

National Research Nuclear University MEPhI, Moscow, Russia

MACHINE LEARNING PREDICTIONS OF COCRYSTAL FORMATION TO ENHANCE ACTIVE PHARMACEUTICAL INGREDIENTS PROPERTIES FOR CANCER PREVENTION

Nguyen Quoc Khanh Le

Taipei Medical University, Taipei, Taiwan

CHEMOMETRICS GUIDED LEAD IDENTIFICATION AND DESIGN OF NOVEL ANALOGS WITH TRYPANOTHIONE REDUCTASE ACTIVITY BASED ON 2-AMINOBENZIMIDAZOLE SCAFFOLDS AND MOLECULAR SIMULATIONS FOR ADDRESSING LEISHMANIASIS

Arpita Biswas

Brainware University, Kolkata, India (Play)

ON A SIMPLE FRAMEWORK OF DIMENSIONALITY REDUCTION FOR CLASSIFICATION MODELING OF SPARSE ENVIRONMENTAL TOXICITY DATA

Kunal Roy

Jadavpur University, Kolkata, India (Play)

ACTIVATION OF GLYCOGENOLYSIS WITHOUT AN ACTIVATION OF ATP CONSUMPTION CAN CAUSE CELL DEATH

Victor Vitvitsky

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

MOLECULAR DOCKING OF SECONDARY METABOLITE COMPOUND OF KAWISTA (Limonia acidissima) AS HUMAN EPIDERMAL GROWTH FACTOR RECEPTOR-2 (HER-2) INHIBITORS

Azka Khoirunnisa

Department of Pharmacy, Faculty of Health Science, University of Muhammadiyah Malang, Indonesia (Play)

PREDICTION OF PROTEIN SECONDARY STRUCTURES BASED ON SUBSTRUCTURAL MNA DESCRIPTORS OF MOLECULAR FRAGMENTS

Oleg Zakharov

Department of Bioinformatics, Pirogov Russian National Research Medical University, Moscow, Russia

STRUCTURAL AND FUNCTIONAL CHARACTERIZATION OF HYPOTHETICAL PROTEINS OF LUMPY SKIN DISEASE VIRUS TOWARD IDENTIFICATION OF VACCINE TARGETS

Bhaavikka Agarwaal

Mahindra University, Hyderabad, India (Play)

COMPUTATIONAL EXPLORATION OF NATURAL NOVEL HYBRID MOLECULES AS RAF-1 KINASE ANTAGONISTS FOR BREAST CANCER THERAPEUTICS

Navya Aggarwal

Immunoncology and Molecular Theragnostics Lab, Centre for Medical Biotechnology, Amity Institute of Biotechnology, Amity University Uttar Pradesh, Noida, India

FOOD CHRONOBIOTICS: KEY COMPOUNDS DATABASE FOR CHRONONUTRITION

Denis Golubev

Pitirim Sorokin Syktyvkar State University, Syktyvkar, Russia

IN-SILICO DESIGN AND STUDY OF NOVEL MANNICH BASE DERIVATIVES AGAINST THE SELECTED TARGETS FOR ITS ANTIMICROBIAL ACTIVITY

Guru Aribam Mansi Devi

Harsha college of pharmacy, Bengaluru, Karnataka, India

QUANTITATIVE PREDICTION OF HUMAN IMMUNODEFICIENCY VIRUS DRUG RESISTANCE

Ekaterina Stolbova

National Research University Higher School of Economics, Moscow, Russia (Play)

4'-FLUORO-5,7-DIHYDROXYFLAVONE – PIPERAZINE HYBRIDS AS VEGFR-2 INHIBITORS: DESIGN, IN-SILICO STUDY, SYNTHESIS, AND ANTICANCER ACTIVITY

Kalyani Thombre

Department of Pharmaceutical Science, Smt. Kishoritai Bhoyar College of Pharmacy, Kamptee, Nagpur (MS), India (Play)

DRUG METABOLISM PREDICTION USING GRAPH NEURAL NETWORKS

Nikita Polomoshnov

Moscow State University, Moscow, Russia

MOLECULAR DYNAMIC SIMULATION OF SOME N-N-DISUBSTITUTED PIPERAZINE DERIVATIVES EXHIBITING ANTICHOLINESTERASE ACTIVITY

Viktor Ghamaryan

Russian-Armenian University, Institute of Biomedicine & pharmacy, laboratory of structural bioinformatics, Yerevan, Armenia

CREATION OF SAR MODELS FOR PREDICTION OF T-CELL EPITOPES WITH HUMAN LEUKOCYTE ANTIGENS BASED ON PROTEIN STRUCTURAL FORMULAS

Anton Smirnov

Department of Bioinformatics, Pirogov Russian National Research Medical University, Moscow, Russia

VIRTUAL SCREENING OF NEW POTENTIAL INSECT EPOXIDASE CYP15A1 INHIBITORS

Polina Yakovets

Research Institute for Physical Chemical Problems, Belarusian State University, Minsk, Belarus (Play)

LIGAND-PROTEIN BINDING SITE ANNOTATION USING GRAPH NEURAL NETWORKS

Alexey Ereshchenko

The Federal State Unitary Enterprise Dukhov Automatics Research Institute, Moscow, Russia (Play)

CASTOR OIL AND LAXATIVE ACTIVITY: VIRTUAL SCREENING OF RICINOLEIC ACID ANALOGUES

Bayoudh Sirine

Pharmaceutical Sciences Department B, College of Pharmacy of Monastir, University of Monastir, Monastir, 5000, Tunisia

WORLD WIDE APPROVED DRUGS: FROM BIG BIOMEDICAL DATA TO GLOBAL SMALL MOLECULE DRUG DATABASE

Polina Savosina

Institute of Biomedical Chemistry, Moscow, Russia (Play)

A GENERAL PROTOCOL FOR THE CONSTRUCTION OF STRUCTURE-ACTIVITY LANDSCAPES OF NON-CANONICAL PEPTIDES

Edgar López-López

DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, Universidad Nacional Autónoma de México, Mexico (Play)

POTENTIAL NEW INHIBITOR MOLECULES FOR SARS-COV-2 PLPRO: AN IN SILICO AND SYNTHETIC APPROACH

Gianfranco Sabadini

Organic Chemistry Laboratory, Institute of Chemistry and Biochemistry, Faculty of Sciences, University of Valparaíso, Valparaíso, Chile (Play)

AUTOMATED ANALYSIS OF STRUCTURE-MULTIPLE PROPERTY RELATIONSHIPS: IMPACT ON SMARTS

Jesús Israel Espinoza Castañeda

DIFAQUIM research group, Department of Pharmacy, School of Chemistry, National Autonomous University of Mexico, Mexico (Play)

AUTOMATING THE DESIGN OF GLYCOMIMETIC AGENTS

Robert J. Woods

University of Georgia, Athens, USA (Play)

SQUARE ANTIPRISM IS A KEY DETERMINANT FOR POTASSIUM ION SELECTIVITY

Anton Chugunov

Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry Russian Academy of Sciences, Moscow, Russia (Play)

COMPREHENSIVE COMPUTATIONAL SYSTEMS BIOLOGY MODEL OF BLOOD PLATELET SIGNALLING: A TOOL FOR BASIC RESEARCH, DIAGNOSTICS AND PHARMACOLOGY

Anastasia Sveshnikova

Dmitriy Rogachev National Medical Research. Center of Pediatric Hematology, Oncology, Immunology Ministry of Healthcare of Russian Federation, Moscow, Russia (Play)

ANALYSIS OF CHEMICALS-VIRUS-HOST INTERACTIONS BASED ON LARGE-SCALE BIOMEDICAL TEXT AND DATA MINING

Olga Tarasova

Institute of Biomedical Chemistry, Moscow, Russia (Play)

EVALUATION OF NATURAL FLAVONOID COMPOUNDS N AMYLOID- (AB) INHIBITION FOR ALZHEIMER'S DISEASE TREATMENT

Arli Aditya Parikesit

Indonesia International Institute for Life Sciences, Jakarta, Indonesia (Play)

QSAR MODELS FOR PREDICTION OF CYTOTOXIC IC50 AND GI50 VALUES OF SUBSTANCES IN RELATION TO NON-TUMOR CELL LINES

Elena Lisitsa

Pirogov Russian National Research Medical University, Moscow, Russia

DIGEP-PRED 2.0 A WEB-SERVICE FOR PREDICTING DRUG-INDUCED CELL SIGNALING AND GENE EXPRESSION CHANGES

Sergey Ivanov

Institute of Biomedical Chemistry, Moscow, Russia (Play)

CHEMICAL PROTEOMICS FOR OVERCOMING DRUG RESISTANCE

Roman Zubarev

Karolinska Institutet, Stockholm, Sweden

HOW MANY DRUG TARGETS DO WE NEED?

Alexander Kel

geneXplain GmbH, Wolfenbuettel, Germany (Play)

MOLECULAR MODELING OF HUMAN LINE-1 ORF2 PROTEIN

Anna Kulakova

Lomonosov Moscow State University, Moscow, Russia (Play)

THE QSAR STUDY OF THE HYDROLYSIS OF DINITROSYL IRON-SULFUR COMPLEXES

Victor Luzhkov

Federal Research Center of Problem of Chemical Physics and Medicinal Chemistry Russian Academy of Sciences, Moscow, Russia (Play)

IN SILICO EVALUATION OF THE MUTAGENICITY, GENOTOXICITY, AND CARCINOGENICITY OF LEVETRACETAM, A NEW-GENERATION ANTIEPILEPTIC

Sezen Yilmaz Sarialtin

Ankara University, Ankara, Turkey

CONSTRUCTING BAYSIAN NETWORKS TO DETERMINE THE RISKS OF DRUG INTERACTIONS BASED ON INSTRUCTIONS

Yurii Titov

Plekhanov Russian University Of Economics, Moscow, Russia (Play)

SMALL-MOLECULE ACTIVATORS FOR GLUCOSE-6-PHOSPHATE DEHYDROGENASE (G6PD) USING MACHINE LEARNING APPROACHES

Madhu Sudhana Saddala

University of California, Irvine, USA

OLEG A. RAEVSKY - SCIENTIST, TEACHER, PERSON

Oleg Tinkov

Shevchenko Transnistria State University, Tiraspol, Moldova (Play)

ALPHAFOLD-LIKE MODELS FOR SMALL MOLECULE STRUCTURE PREDICTION

Petr Popov

Constructor University, Bremen, Germany

PROTEIN 3D STRUCTURE IDENTIFICATION BY ALPHAFOLD A PHYSICS-BASED PREDICTION OR RECOGNITION USING HUGE DATABASES?

Alexei Finkelstein

Institute of Protein Research Russian Academy of Sciences, Pushchino, Russia (Play)

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

Jose Medina-Franco

Universidad Nacional Autonoma de Mexico, Mexico City, Mexico (Play)