SYMPOSIUM PROGRAM


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.

All reports will be presented in English.

PDF version of the Symposium program.

Clicking on the name of the speaker, you can get acquainted with a biosketch.

Scheduled time - Moscow (UTC+3).

Tuesday May 24, 2022

Chairpersons: Vladimir Poroikov, Roman Efremov

10:00

Opening of the Symposium

Plenary lectures
10:20

THE TARGET IDENTIFICATION BOTTLENECK

Frank Eisenhaber

Oral presentations
11:00

FROM GPCR BASIC RESEARCH TO DRUG DISCOVERY VIA COMPUTATIONAL METHODS

Shuguang Yuan

11:20

THE PHILOSOPHY AND PROSPECTS OF FRAGMENT CONTRIBUTION ESTIMATIONS IN DRUG DISCOVERY

Dmitry Shulga

11:40

INTERACTION AND INHIBITION OF ALPHA-GLUCOSIDASE WITH SELECTED MONOTERPENES

S. Balaji

Keynote lectures
12:00

TARGETED PROTEOMICS FOR HEALTH ANALYTICS: OPPORTUNITIES AND CHALLENGES

Elena Ponomarenko

12:30

GENE NETWORKS AND DRUGS. WHAT CAN WE LEARN USING BIO- AND CHEMOINFORMATICS?

Alexander Kel

Oral presentations
13:00

ANDSYSTEM AUTOMATED RECONSTRUCTION OF GENE NETWORKS FOR OMICS-DATA INTERPRETATION IN MEDICAL AND BIOLOGICAL RESEARCH

Vladimir Ivanisenko

13:20

SYSTEM PHARMACOLOGY IN DRUG DISCOVERY

Sajjad Gharaghani

13:40

DISCOVERY OF NOVEL TANKYRASE INHIBITOR CHEMOTYPES AN INSIGHTFUL TEST CASE FOR VIRTUAL SCREENING AND MOLECULAR MODELING APPROACHES

Eugene Radchenko

lunch break 14:00-16:00
Chairpersons: Hanoch Senderowitz, Maria Khrenova
Plenary lectures
16:00

COMPUTATIONAL STUDIES ON GREEN PESTICIDES

Hanoch Senderowitz

16:30

ALPHAFOLD: PREDICTS OR RECOGNIZES THE PROTEIN STRUCTURE?

Dmitry Ivankov

Oral presentations
17:00

DE NOVO GENERATION OF SYNTHETICALLY FEASIBLE MOLECULES

Guzel Minibaeva

17:20

SYNTHESIS, DOCKING AND IN VITRO ANTICOAGULANT ACTIVITY ASSAY OF RHODANINE DERIVATIVES OF PYRROLO3,2,1-IJQUINOLIN-2(1H)-ONE AS NEW INHIBITORS OF FACTOR XA AND FACTOR XIA

Anna Tashchilova

17:40

QSPR ANALYSIS IN PHOTONICS

Andrey Buglak

Keynote lectures
18:00

HARNESSING MACHINE LEARNING FOR DRUG DISCOVERY

Walter F. de Azevedo, Jr.

18:30

THE USE OF DEEP DOCKING FOR AUTOMATED, CONSENSUS-BASED HIT IDENTIFICATION IN DRUG DISCOVERY

Artem Cherkasov

Oral presentations
19:00

SELF CONSISTENT CLASSIFIER SAR APPROACH

Leonid Stolbov

19:20

DEVELOPMENT OF THE "VSAfiR" METHOD AND ITS APPLICATION IN THE DEVELOPMENT OF ANTIEPILEPTICS

Miguel Guerrero-Gonzalez

Wednesday May 25, 2022

Chairpersons: Kunal Roy, Timur Madzhidov
Plenary lectures
10:00

MOLECULAR DYNAMICS STUDIES ON THE INTERACTIONS BETWEEN SARS-COV-2 SPIKE PROTEIN AND HACE2 OR MABS

Weiliang Zhu

10:30

COMPETITION AND COLLABORATION OF IN SILICO AND IN VITRO SCREENING IN THE SEARCH FOR NEW ANTIVIRAL COMPOUNDS

Dmitry Osolodkin

Oral presentations
11:00

SARS-COV-2 MAIN PROTEASE INHIBITION WITH CARMOFUR A COMPUTATIONAL STUDY

Igor Polyakov

11:20

MOLECULAR DOCKING-ASSISTED INVESTIGATION OF CU(II) COMPLEXES CARRYING “SNS” PINCER-TYPE PYRIDINE-THIOETHER LIGANDS AS POTENTIAL DRUG CANDIDATES AGAINST SARS-COV-2

Tugba Taskin-Tok

11:40

A STRUCTURAL/DYNAMIC MODEL OF SARS-COV-2 SPIKE TRANSMEMBRANE DOMAIN IN CONJUNCTION WITH THE HR2 REGION. IMPLICATIONS FOR MEMBRANE FUSION

Elena Aliper

Keynote lectures
12:00

DRUG DISCOVERY WITH FRAGMENT MOLECULAR ORBITAL (FMO)

Kyoung Tai No

12:30

HOW DO ENZYMES RECOGNIZE SUBSTRATES AND INHIBITORS: STRUCTURAL AND ELECTRON DENSITY ASPECTS

Maria Khrenova

Oral presentations
13:00

COMPUTATIONAL CHARACTERIZATION OF N-ACETYLASPARTYLGLUTAMATE SYNTHETASE FROM THE PROTEIN PRIMARY SEQUENCE TO PLAUSIBLE CATALYTIC MECHANISM

Artem Kniga

13:20

ACTIVITY PREDICTION OF SARS-COV-2 MPRO INHIBITORS BASED ON ENSEMBLE DOCKING AND MACHINE LEARNING

Anastasia Fomina

13:40

PHF10 THE SUBUNIT OF PBAF CHROMATIN REMODELING COMPLEX STRUCTURE AND FUNCTION PREDICTIONS

Anton Chugunov

lunch break 14:00-16:00
Chairpersons: Pavel Polishchuk, Vladimir Palyulin
Young Scientists flash presentations
16:00

UNVEILING THE POTENTIAL DRUG LIGANDS AGAINST VIRULENCE-RELATED HYPOTHETICAL PROTEIN IN CRYPTOCOCCUS NEOFORMANS AN IN SILICO ANALYSIS APPROACH

Dessiree Allyssa Tina

Polytechnic University of the Philippines, Philippines

16:10

VIRTUAL SCREENING OF PLANT-DERIVED COMPOUNDS TARGETING HYDROLYTIC AND LIGNIN DEGRADING ENZYMES OF GANODERMA BONINENSE

Hadiatullah Hadiatullah

Tianjin University, China

16:20

COMPUTATIONAL APPROACH FOR IMPROVING OF KNOWN PERSPECTIVE SARS-COV-2 MPRO INHIBITORS

Anatoliy Bulygin

Institute of Chemical Biology and Fundamental Medicine; Novosibirsk State University, Russia

16:30

MULTI-TARGET APPROACH ON LEISHMANIA DONOVANI AND FINDING OUT POTENT INHIBITORS FOR ESSENTIAL ENZYMES

Debanjan Saha

Tezpur University, India

16:40

SMMOLE - PIPELINE FOR SEARCHING BIOLOGICAL PROPERTIES OF SECONDARY METABOLITES BASED ON THEIR MOLECULAR STRUCTURES

Alexandra Sadovskaya

St. Petersburg State University, Russia

16:50

TESTING THE ACTIVITY OF BIGUANIDES AND SOME NOVEL DESIGNED MOLECULES AGAINST SARS-COV-2 PROTEINS, IN SILICO STUDY

Mohammed Efendi

Gaziantep University, Turkey

17:00

DIMERIC STATES OF TRANSMEMBRANE SEGMENTS OF THE DDR1 RECEPTOR PREDICTED BY ATOMISTIC MODELING

Egor Kozlov

Moscow Institute of Physics and Technology (National Research University), Russia

17:10

APPLICATION OF 2D-QSAR AND CHEMICAL READ-ACROSS ALGORITHM TO PREDICT THE ANDROGEN RECEPTOR BINDING AFFINITY

Arkaprava Banerjee

Jadavpur University, India

17:20

INFORMATION EXTRACTION FROM TEXTS ANTIVIRAL AGENTS ACTIVE AGAINST VIRUS OR HOST PROTEINS

Nadezhda Biziukova

Institute of Biomedical Chemistry, Russia

17:30

STRUCTURAL OPTIMIZATION OF TUBULIN INHIBITORS

Aleksandra Ivanova

Institute of Molecular and Translation Medicine; Palacky University in Olomouc; University Hospital in Olomouc, Czech Republic

17:40

THE CONSENSUS ENSEMBLE NEURAL NETWORK MULTITARGET MODEL OF ANXIOLYTIC ACTIVITY

Maksim Perfilev

Volgograd State Medical University; Research Center for Innovative Medicines, Russia

17:50

MOLECULAR DYNAMIC PHARMACOPHORE AND ITS APPLICATION IN DESIGNING NOVEL MARK4 INHIBITORS

Alina Kutlushina

Institute of Molecular and Translation Medicine, Czech Republic

18:00

ALINA - A DEEP LEARNING BASED PROGRAM FOR PREDICTION OF RNA SECONDARY STRUCTURE WITHOUT SPECIFICATION OF THERMODYNAMIC PARAMETERS

Ivan Kuznetsov

Moscow University of Finance and Law, Russia

18:10

TOWARDS THE DE NOVO DESIGN OF HIV-1 PROTEASE INHIBITORS BASED ON NATURAL PRODUCTS

Ana Luisa Chavez-Hernandez

National Autonomous University of Mexico, Mexico

18:20

EXPLORING THE SCORING FUNCTION SPACE FOR STRUCTURE-BASED DRUG DESIGN

Gabriela Bitencourt-Ferreira

Pontifical Catholic University of Rio Grande do Sul, Brazil

18:30

REPURPOSING OF FDA-DRUGS AS POTENTIAL ERB AGONISTS USING MULTICOMPLEX-BASED PHARMACOPHORE MAPS. A NEW APPROACH IN BREAST CANCER THERAPY

Luis Heriberto Vazquez Mendoza

Escuela Superior de Medicina del Instituto Politécnico Nacional, Mexico

18:40

IN SILICO DESIGN OF QUERCETIN DERIVATIVES WITH POTENTIAL DUAL INHIBITORY ACTIVITY AGAINST GSK3 AND CDK5P25 FOR THE TREATMENT OF ALZHEIMER'S DISEASE

Alessandra Latorre

Universidad Nacional Mayor de San Marcos, Peru

18:50

CONSENSUS VIRTUAL SCREENING OF NATURAL PRODUCT DERIVATIVES AGAINST TUBULIN

Edgar López-López

Centro de Investigación y de Estudios Avanzados del Instituto Politécnico Nacional; National Autonomous University of Mexico, Mexico

Thursday May 26, 2022

Chairpersons: Athina Geronikaki, Dmitry Osolodkin
Plenary lectures
10:00

THE STATUS OF THE COMPUTER-AIDED DRUG DESIGN: THEN, NOW AND FUTURE

Garikapati Narahari Sastry

10:30

COMPUTATIONAL DRUG DESIGN FOR MEMBRANE TARGETS: DIVING INTO COMPLEX DETAILS

Roman Efremov

Oral presentations
11:00

SPATIOTEMPORAL IDENTIFICATION OF BINDING SITES WITH COMPUTER VISION

Petr Popov

11:20

NEW INHIBITORS OF THE COAGULATION FACTOR XIIA DOCKING AND EXPERIMENTAL VERIFICATION

Vladimir Sulimov

11:40

AN INSIGHT INTO THE ORIGIN OF MICROTUBULE-CURLING EFFECT OF PODOPHYLLOTOXIN ESTERS MOLECULAR DYNAMICS STUDY

Anastasia Borovik

Keynote lectures
12:00

CONDENSED GRAPH OF REACTION - SWISS-KNIFE TOOL FOR REACTION INFORMATICS

Timur Madzhidov

12:30

CHEMICAL READ-ACROSS PREDICTIONS OF ECOTOXICITY DATA

Kunal Roy

Oral presentations
13:00

DEVELOPMENT OF BIOMEDICAL EDUCATIONAL PROGRAMS

Yuriy Orlov

13:20

A COMPREHENSIVE COMPUTATIONAL PHARMACOKINETICS IDENTIFICATION OF BIOTRANSFORMED LEADS FROM CURCUMA CAESIA ROXB

Kuppusamy Selvam Mukunthan

13:40

TCSTF, TOOL FOR CATEGORIZATION OF SHORT TEXT FRAGMENTS

Pavel Pogodin

lunch break 14:00-16:00
Chairpersons: Artem Cherkasov, Alexey Lagunin
Keynote lectures
16:00

PHARMACOLOGICAL POTENTIAL OF MULTIPHYTOADAPTOGEN AS POLYVALENT MEDICATION: IN SILICO, IN VITRO, IN VIVO AND CLINICAL STUDIES

Olga Bocharova

16:30

NATURAL PRODUCTS DATABASES AS VALUABLE SOURCES OF BIOACTIVE STRUCTURES FOR VIRTUAL SCREENING

Marcus Scotti

Oral presentations
17:00

THE CONSENSUS ENSEMBLE MULTIDESCRIPTOR MULTITARGET NEURAL NETWORK MODELING OF PHARMACOLOGICAL ACTIVITY OF CHEMICAL COMPOUNDS

Pavel Vassiliev

17:20

DATABASE OF ANTIMICROBIAL ACTIVITY AND STRUCTURE OF PEPTIDES (DBAASP) - FINDING A WAY OUT OF MICROBIAL RESISTANCE

Evgenia Alimbarashvili

Keynote lectures
17:40

AMYLOIDOGENIC PEPTIDES NEW CLASS OF ANTIMICROBIAL PEPTIDES WITH THE NOVEL MECHANISM OF ACTIVITY

Oxana Galzitskaya

18:10

SIMILARITY ASSESSMENTS IN DRUG DISCOVERY

Dmitry Filimonov

Plenary lectures
18:40

CHEMOINFORMATICS IN DRUG DISCOVERY AND PUBLIC HEALTH: PROGRESS AND CHALLENGES AHEAD

José Medina-Franco

19:20

Сlosure of the XXVIII Symposium on Bioinformatics and Computer-Aided Drug Discovery