Third International School-Seminar “From Empirical to Predictive chemistry” (E2PC2018)

TABLE OF CONTENTS
-Third International School-Seminar “From Empirical to Predictive chemistry” (E2PC2018)
-Organizers of the Third International School-Seminar “From Empirical to Predictive chemistry” (E2PC2018)
-Program
-Poster session

THIRD INTERNATIONAL SCHOOL-SEMINAR “FROM EMPIRICAL TO PREDICTIVE CHEMISTRY” (E2PC2018)

The Third International School-Seminar “From Empirical to Predictive chemistry” (E2PC2018) was held in Kazan on 5-7 April, 2018.

The Book of abstracts

The Book of abstracts accepted for presentation in the Third International School-Seminar “From Empirical to Predictive chemistry” is available under the link.

About the School-seminar

The School-seminar is a regular event organized in the framework of the project 14-43-00024 funded by Russian Science Foundation that is mainly designed to establish new connections between theoretical chemists in order to make a wider overview of the field. The general conception of the event is cross-education when specialists in one field make an accessible presentation of their findings or overview of the field. This will help to access synergetic effect in developing of theoretical chemistry and molecular modeling.

The First School-Seminar , 28-29 November 2014, gathered experts in chemoinformatics, quantum chemistry and synthetic chemistry aiming to share their experience in the design of new chemical entities. 

The Second School-Seminar , 29-30 October 2015, was mainly focused on the application of QSAR approaches for modeling different chemical objects.

The Symposium “From Empirical to Predictive Chemistry ”, 26-30 September 2016, was a satellite event of the XX Mendeleev Congress on General and Applied Chemistry , the largest Russian scientific event focusing on fundamental and applied chemical research and gathered specialists in different fields of computational chemistry including chemoinformatics, molecular modeling, force field molecular mechanics and dynamics, quantum chemistry  to discuss recent trends and achievements in the field.

The main topics of the School-Seminar include:

  • Nowadays Approaches to Structure-Property Relationships,
  • Modeling of Synthetic and Metabolic Reactions,
  • Modeling in Drug Discovery,
  • Materials Design,
  • Chemical Information: Storage, Retrieval, and Knowledge Extraction,
  • Other Applications of Computational Chemistry

Program

Program includes:

  • Lectures with the review of some field of computational chemistry,
  • Key-note lectures with the presentation of particular work,
  • Oral presentations of young scientists,
  • Poster session,
  • Tutorial “Python in Chemoinformatics”, including basic Python programming (1 tutorial), RDKit usage for chemical information management (1 tutorial), Sklearn and Pandas usage for QSAR modeling (1 tutorial).

More about the program could be found at Program page where the latest changes are published.

Important dates:

Deadline for registration and abstract submission – March 1, 2018

Preliminary Scientific program  announcement – March  15, 2018

Early bird registration – March 1, 2018

Event days – April 5-7, 2018

Language:

The official language is English.

Registration fee:

School-Seminar is free for all participants

ORGANIZERS OF THIRD INTERNATIONAL SCHOOL-SEMINAR “FROM EMPIRICAL TO PREDICTIVE CHEMISTRY” (E2PC2018)

Kazan Federal University

The Tatarstan branch of the Mendeleev Russian Chemical Society

Russian Science Foundation

Scientific supervisor:

Professor Alexandre VARNEK

Chairman of the Organizing Committee:

Professor Igor ANTIPIN

Scientific Secretary:

Dr. Timur MADZHIDOV

Local Committee:

Dr. R.I. Nugmanov

Dr. M.A. Kazymova

V.A. Afonina

T.R. Gimadiev

Dr. N.I. Ivanova

N.R. Khafizov

A. Khayrullina

Dr. S.A. Neklyudov

PROGRAM

April 5, 2018
9:00-12:00 Registration
Preconference Session Tutorial “Python in Chemoinformatics”
9:00-10:00 I. Alimova (KFU, Russia) / Basics of Python
10:00-11:00 P.Polishchuk (UoO, Czech Rep) / RDKit – molecule and reaction information operation
11:00-11:30 Coffee – break
11:30-12:30 R. Nugmanov (KFU, Russia) / Pandas and Sklearn for QSAR modeling
12:30-14:00 Lunch
14:00-14:10 Opening Ceremony
14:10-14:50 Plenary Lecture 1 / A. Varnek “CHEMOGRAPHY ANALYSIS OF DRUG-LIKE CHEMICAL SPACE”
14:50-15:30 Plenary Lecture 2 /T. Madzhidov “CONDENSED GRAPH OF REACTION – AN EFFICIENT APPROACH FOR REACTIONS MINING”
15:30-16:00 Coffee – break
16:00-16:30 Key-note Lecture 1 / V. Soloviev “THE ISIDA_NB PROGRAM: CONSENSUS NA?VE BAYESIAN MODELING ON FRAGMENT DESCRIPTORS”
16:30-16:50 Oral 1 / G. Marcou “THE GTM APPROACH TO INTERPRETATION OF CLASSIFICATION MODELS”
16:50-17:10 Oral 2 / D. Druzhilovskiy “WAY2DRUG CHEMINFORMATICS PLATFORM FOR DRUG REPURPOSING”
17:10-17:25 Short 1 / A. Kutlushina “USING A NEW PRESENTATION OF 3D PHARMACOPHORES FOR VIRTUAL SCREENING”
17:25-17:40 Short 2 / A. Lin “GENERATIVE TOPOGRAPHIC MAPPING APPROACH AS A TOOL FOR INDUSTRIAL CHEMICAL COLLECTIONS COMPARISON”
17:40-19:00 Poster Session / Coffee-break
April 6, 2018
9:00-12:00 Registration
9:00-9:40 Plenary Lecture 3 /A. Tropsha “SOCIAL AND PROFESSIONAL MEDIA MINING FOR DRUG DISCOVERY”
9:40-10:20 Plenary Lecture 4 / I. Baskin “APPLICATION OF DEEP LEARNING NEURAL NETWORKS IN CHEMOINFORMATICS: ADVANTAGES AND PROSPECTS”
10:20-10:40 Coffee – break
10:40-11:10 Key-note Lecture 2 / M. Ceccini “A LINEAR INTERACTION ENERGY MODEL FOR HOST-GUEST RECOGNITION”
11:10-11:40 Key-note Lecture 3 / M. Khrenova “BRIDGING THE GAP: COMBINING THE QM/MM AND QTAIM IN SEARCH OF DOMINATING INTERACTIONS IN BIOLOGICAL SYSTEMS”
11:40-12:10 Key-note Lecture 4 / D. Horvath “FOLDING, DOCKING, SAMPLING: THE CHALLENGE OF (FREE) ENERGY FUNCTION CALIBRATION IN 3D MOLECULAR MODELING, AND SOME ATYPICAL STRATEGIES BORROWED FROM CHEMOINFORMATICS”
12:10-14:00 Lunch
14:00-14:40 Plenary Lecture 5 / V. Poroikov “SYNTHETICALLY ACCESSIBLE VIRTUAL INVENTORY: CAN NEW ANTI-HIV AGENTS BE FOUND AMONG THE 283 MLN MOLECULES?”
14:40-15:10 Key-note Lecture 5 / I. Tetko “PREDICTING STABILITY OF CHEMICAL COMPOUNDS”
15:10-15:30 Oral 3 / F. Bonachera “ONLINE VISUALIZATION AND ANALYSIS OF CHEMICAL SPACE USING GENERATIVE TOPOGRAPHIC MAPPING”
15:30-16:00 Coffee – break
16:00-16:15 Short 3/ T. Gimadiev “PREDICTING RATE CONSTANT OF BIMOLECULAR NUCLEOPHILIC SUBSTITUTION REACTIONS BY MEANS OF CGR APROACH”
16:15-16:30 Short 4/ L. Stolbov “QSAR MODELS FOR PREDICTING HIV-1 PROTEASE INHIBITING ACTIVITY AMONG THE MOLECULES FROM SAVI”
16:30-16:45 Short 5/ S. Shermukhamedov “MOLECULAR DYNAMIC SIMULATIONS OF WATER INSIDE CARBON NANOTUBES: NEW INSIGHTS”
16:45-17:00 Short 6/ K. Shamsieva “IN SILICO STUDY AND BIOLOGICAL EVALUATION OF 12-N-METHYLCYTISINE DERIVATIVES AS POSITIVE ALLOSTERIC MODULATORS OF AMPA RECEPTORS”
17:00-17:15 Short 7 / S. Ivanov “PREDICTION OF CARDIOVASCULAR ADVERSE DRUG EFFECTS USING STRUCTURE-ACTIVITY RELATIONSHIPS”
17:15-17:30 Short 8/ V. Afonina “REACTION CONDITIONS PREDICTION BY ARTIFICIAL NEURAL NETWORKS”
17:30-17:45 Short 9/ S. Sosnin “PREDICTION OF PROPERTIES OF ORGANIC COMPOUNDS BY 3D CONVOLUTIONAL NEURAL NETWORKS”
17:45-18:00 Closing Ceremony
April 7, 2018
09:30-12:30 Round table “Chemoinformatics and relarted subjects teaching: experience of Russian and foreign universities”

POSTER SESSION

Date of poster session:

April 5, at 17:40.

The duration of the session is 1 hour 20 minutes.

The posters must be displayed in the poster area at any time, but before 16:00 on April, 5. The organisers will provide to the authors the necessary material to display their posters. The posters will be attached on the pre-installed panels. The authors must be present near their presentation during the poster sessions.

The posters should be prepared in English only!

The size of the poster should be 90 cm x 120 cm. Any orientation of the poster on the panel is possible. Portrait orientation is preferable.

Note: Organizing Committee assumes no responsibility for any damage to the exhibited posters and for their safety. Posters that have not been removed by the end of the Conference will be removed and destroyed.

List of poster presentations:

  1. Amangeldiuly Nurlybek “TRENDS IN FUNDING GRANT PROJECTS DEMONSTRATED ON ARAMIDS RESEARCH EXAMPLE”
  1. Burganov Timur “STUDY OF STRUCTURES AND PHOTOPHYSICAL PROPERTIES OF THE NOVEL ENANTIOPURE PHOSPHOLES”
  1. Gordeeva Antonina “STRUCTURE OF GEL BASED ON ?-CARRAGEENAN-GELATIN POLYELECTROLYTE COMPLEXES”
  1. Ismagilova Rezeda “DFT STUDY OF MECHANISM OF THE REACTIONS OF SECONDARY PHOSPHINE CHALCOGENIDES WITH ALKENES”
  1. Ivanov Nikita “THE ESTIMATION AND APPLICATION OF FRAGMENTS’ CONTRIBUTIONS TO THE LIGAND BINDING ENERGY”
  1. Koshkarov Alexander “THE INFLUENCE OF OLIGOMERIZATION ON THE DYNAMIC STRUCTURE OF D-GLYCERALDEHYDE-3-PHOSPHATE DEHYDROGENASE”
  1. Kulkova Elena “THE ORIGIN OF THE CALIXARENE SELECTIVITY TO CESIUM CATION FROM THE BORN-OPPENHEIMER MOLECULAR DYNAMIC SIMULATIONS”
  1. Levitskaya Alina “DESIGN OF ORGANIC ELECTROOPTIC MATERIALS: FROM PREDICTIVE TO EMPIRICAL CHEMISTRY”
  1. Novikova Daria “BINDING SITE PREDICTION FOR 3-BENZYLIDENE OXINDOLES BASED ON EXPERIMENTAL DATA”
  1. Orlova Daria “COMPUTER AIDED DESIGN OF COMPOUNDS FOR THE DETERMINATION OF POTENTIAL PROTEIN TARGETS”
  1. Pats Karina “THE USAGE OF MACHINE LEARNING APPROACHES FOR GENERATION OF LIGANDS, AFFINE TO THE DEFINED BIOLOGICAL TARGET”
  1. Safarova Enzhe “INTERACTIONS OF BINASE WITH A POLYSACCHARIDE DETERMANIED BY MOLECULAR DYMANICS SIMULATIONS”
  1. Savosina Polina “INFLUENCE OF ALTERNATIVE SPLICING ON THE PROTEIN FUNCTION BY CHANGING THEIR PHOSPHORYLATION PROFILES”
  1. Scherbakov Kirill “MODELLING OF INTERACTION OF NOVEL OXAZOLINE DERIVATIVES OF 17(20)E-PREGNA-5,17(20)-DIENE WITH HUMAN ANDGROGEN RECEPTOR”
  1. Shaymardanov Arslan “SPEEDING UP CALCULATION OF EMPIRICAL ATOMIC CHARGES BY MEANS OF ITERATIVE LINEAR SYSTEM SOLVERS”
  1. Shteingolc Sergey “DIFFERENT GEOMETRIC MODELS FOR REFINEMENT OF PENTACYANOPROPENE ANION’S LOCATION IN ITS ORGANIC SALTS”
  1. Sosnina Ekaterina “INFLUENCE OF DESCRIPTOR IMPLEMENTATION ON COMPOUND ASSESSMENT”
  1. Sviridova Elizaveta “DEVELOPMENT OF COMPLEX OPTIMIZATION SYSTEM FOR INCREASING THE EFFICIENCY OF THE GASOLINE PRODUCTION”
  1. Telegin Felix “QSPR ANALYSIS OF BODIPY DYES IN CHEMISTRY AND HIGH-TECH ENGINEERING”
  1. Telegin Felix “DATABASE AND QSPR ANALYSIS OF ANIONIC DYES FOR TEXTILE COLORATION”
  1. Vasilyev Ilya “NON-COVALENT INTERACTIONS IN COMPOSITE POLYMER MATERIALS WITH QUADRATIC NONLINEAR OPTICAL ACTIVITY: ATOMISTIC MODELING AND DFT STUDY”
  1. Zankov Dmitriy “MODEL THAT COULD SIMULTANEOUSLY LEARN TAUTOMERIC EQUILIBRIUM AND ACIDITY CONSTANTS”
  1. Zharkov Dmitry “THE INFLUENCE OF POINT MUTATIONS ON THE INTRA-MOLECULAR DYNAMICS OF D-GLYCERALDEHYDE-3-PHOSPHATE DEHYDROGENASE”
  1. Shalin Nikita “THE CHOICE OF APPROPRIATE DENSITY FUNCTIONAL FOR THE CALCULATION OF FIRST HYPERPOLARIZABILITY OF CIS- AND TRANS-ISOMERIC FORMS OF AZOCHROMOPHORES”
  1. Akhmetshin Tagir “DEVELOPMENT OF A PREDICTION’ PERFORMANCE METRIC FOR CHEMICAL REACTIONS’ MODELS”
  1. Fatykhova Adeliya “ON-LINE REACTION DATABASE CARTRIDGE WITH BUILT-IN CONDENSED GRAPH OF REACTION-BASED SEARCH ENGINE”
  1. Gimadiev Timur “ASSESSMENT OF TAUTOMER DISTRIBUTION USING THE CONDENSED GRAPH OF REACTION APPROACH”
  1. Semin Maxim “IN SILICO ASSESSMENT OF ADVERSE EFFECTS OF DRUG COMBINATIONS ON THE HEPATOBILIARY SYSTEM”
  1. Nugmanov Ramil “CGRTOOLS – LIBRARY FOR CGR BASED REACTIONS MANAGEMENT AND ANALYSIS”
  1. Rakhimbekova Assima “COMPARISON OF THE APPLICABILITY DOMAIN FOR CHEMICAL REACTIONS”
  1. Khayrullina Adelya “MACHINE LEARNING METHODS TO FIND ATOM-TO-ATOM MAPPING IN REACTIONS”
  1. Glavatskikh Marta “TAUTOMERIC EQUILIBRIA: MODELING AND VISUALIZATION”
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