Kazan Chemoinformatics Lab

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Third Kazan Summer School on Chemoinformatics (KSSCI2017)

TABLE OF CONTENTS
-About Third Kazan Summer School on Chemoinformatics (KSSCI2017)
-Organizers of the Third Kazan Summer School on Chemoinformatics
-Program
-Venue
-Photo
-Tutorials
-Poster session
-Visa Issues
-Accomodation
-Registration fee

ABOUT THIRD KAZAN SUMMER SCHOOL ON CHEMOINFORMATICS (KSSCI2017)

The Third Kazan Summer School on Chemoinformatics (KSSCI2017) was held in Kazan, Russia, from 5th to 7th July 2017.

The Book of abstracts accepted for presentation in 3rd Kazan Summer School
on Chemoinformatics is available under the link.

Every 2 years, Kazan Summer School on Chemoinformatics welcomes young scientists from all over the world for learning basics of chemoinformatics and related disciplines, having tutorials on “gold standard” software, and discussing the scientific and industrial achievements.

The Chemoinformatics is a new and highly demanded multidisciplinary domain of modern chemistry, that is on the intersection of chemistry, biology, mathematics and informatics. The main aims of this domain are storing and management of chemical information and its applying to create compounds, reactions and materials having desired features.

Chemoinformatics is widely used to create new drugs for medical and veterinary purposes, as well as innovative materials, catalysts, reagents for the chemical industry. Despite the large potential demand for specialists in Chemoinformatics, educational programs of this discipline in Russia are not yet quite developed. In 2012 in Kazan Federal University (KFU) the Master program of Chemoinformatics has been opened, which has now become the third active educational program of Chemoinformatics in the world. In Russia, similar programs were recently opened in ITMO University (Saint-Peterburg) and Moscow Institute of Physics and Technology (Moscow).

This School is the Third Summer School on Chemoinformatics in Kazan, the first one took place in 2013 and united about *90* participants from 7 countries. *12* lectures, *4* tutorials and *10* oral reports were presented in the School. The Second Kazan Summer School on Chemoinformatics attracted more than *100* participants from 16 countries. *19* lectures, *4* tutorials and *4* oral reports were presented there.

KSSCI2017 aimed to create the conditions for training specialists of Chemoinformatics in Russia, as well as to create an educational and scientific environment for scientists, pharmaceutical and chemical industry representatives, IT specialists and software developers.

The main topics of the School are:

  • Basics of chemoinformatics and QSAR approaches,
  • Sources of chemical information, its storage and retrieval,
  • SAR/QSAR/QSPR modeling,
  • Structure-based drug design.

Program of the event includes:

  • Lectures of world-leaders in chemoinformatics
  • Plenary presentations on cutting-edge approaches
  • Oral reports about personal achievements of young participants
  • Poster session
  • Tutorials

Speakers:

  • Alex Tropsha (University of North Carolina, USA)
  • Alexandre Varnek (University of Strasbourg, France)
  • Igor Baskin (Moscow State University, Russia)
  • Vladimir Poroikov (Institute of Biomedical Chemistry, Russia)
  • Dragos Horvath (CNRS, France)
  • Hanoch Senderowitz (Bar-Ilan University, Israel)
  • Gilles Marcou (University of Strasbourg, France)
  • Pavel Polishchuk (Univerity of Olomouc, Czech Republic)
  • Pavel Yakovlev (BIOCAD, Russia)
  • Vitaly Solov’ev (Institute of Physical Chemistry and Electrochemistry, Russia)
  • Vladimir Sulimov (Moscow State University, Russia)
  • Pavel Vassiliev (Volgograd State Medical University, Russia)

Venue:

The event was held in A.M. Butlerov Institute of Chemistry, Kazan Federal University, Kazan, Russia.

Language:

English is the official language of the event.

Contact Information:

Scientific Secretary

Dr. Timur I. Madzhidov (Kazan Federal University, Russia)

E-mail: timur.madzhidov@kpfu.ru

Tel: +7 (843) 233-73-71

Participant contacts
We invite the participants of KSSCI2017 to fill the table of participants’ contacts.

ORGANIZERS OF THE THIRD KAZAN SUMMER SCHOOL ON CHEMOINFORMATICS

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

B.B. Sattarov

Dr. S.A. Neklyudov

PROGRAM

July 5, 2017
9:00-9:45 Registration
9:45-10:00 Opening ceremony
10:00-10:40 Lecture 1. Alexandre Varnek (University of Strasbourg, France) CHEMOGRAPHY CONCEPT IN CHEMICAL SPACE ANALYSIS Presentation
10:40-11:20 Lecture 2. Timur Madzhidov (Kazan Federal University) MOLECULE REPRESENTATION AND DATABASING OF MOLECULES AND REACTIONS Presentation
11:20-12:00 Lecture 3. Pavel Polishchuk (Univerity of Olomouc, Czech Republic) VIRTUAL SCREENING IN DRUG DISCOVERY Presentation
12:00-14:00 Lunch
14:00-14:30 Key-Note Lecture 1. Ivan Kruglov (Moscow Institute of Physics and Technology, Russia) MACHINE LEARNING INTERATOMIC POTENTIAL FOR AL Presentation
14:30-14:45 Oral 1. Anastasia Nikitina (Lomonosov Moscow State University, Russia) ChEMBL ANTIVIRAL DATA ANALYSIS
14:45-15:00 Oral 2. Shokirbek Shermukhamedov (Kazan National Research Technological University, Russia) STRUCTURE AND DYNAMICS CARBOHYDRATE-WATER-SALT SOLUTIONS AS DERIVED FROM MOLECULAR DYNAMICS SIMULATIONS Presentation
15:00-15:15 Oral 3. Anaelle Clary (Institut de Recherches Servier, France) MOLECULAR RECOMMENDATION ENGINE FOR MULTI-PROPERTIES OPTIMIZATION
15:15-15:30 Oral 4. Karina Pats (St. Petersburg State Chemical Pharmaceutical Academy, Russia) DEVELOPMENT OF THE AFFINE MOLECULE TO CIS PROTEIN BY METHODS OF STRUCTURE-BASED DRUG DESIGN soon
15:30-16:00 Coffee – break
16:00-18:00 Tutorial 1. Andrey Khudoshin (Reaxys, Russia) CHEMOINFORMATIC APPROACH TO DRUG REPOSITIONING USING REAXYS MEDICINAL CHEMISTRY AND PATHWAY STUDIO
18:00-20:00 Poster session / Welcome party
July 6, 2017
9:00-9:40 Lecture 4. Alex Tropsha (University of North Carolina, USA) STRUCTURAL ALERTS FOR PROMISCUITY AND TOXICITY: THE GOOD, THE BAD, OR THE UGLY? Presentation
9:40-10:20 Lecture 5. Hanoch Senderowitz (Bar-Ilan University, Israel) THE MANY DIFFERENT ROLES OF MOLECULAR DYNAMICS IN DRUG DISCOVERY
10:20-10:50 Coffee – break
10:50-11:30 Lecture 6. Vladimir Sulimov (Moscow State University, Russia) DOCKING PROBLEMS: PROTEIN-LIGAND LOW ENERGY MINIMA ANALYSIS Presentation
11:30-12:00 Key-Note Lecture 2. Artem Kondyukov (BIOCAD, Russia) GRAPH DECONVOLUTION METHODS FOR DIRECTED LIGAND GENERATION
12:00-14:00 Lunch
14:00-14:30 Key-Note Lecture 3. Gilles Marcou (University of Strasbourg, France) TRANSDUCTION LEARNING IN QSAR: AN EFFICIENT WAY TO BUILD THE MODELS ON SMALL DATA SETS
14:30-14:45 Oral 5. Mariia Matveieva (Palack? University, Czech) INTERPRETATION OF QSAR MODELS: THE IMPORTANCE OF MOLECULAR CONTEXT IN MINING STRUCTURAL PATTERNS
14:45-15:00 Oral 6. Sophia Borisevich (Ufa Institute of Chemistry, Russia) LUMINESCENT CHARACTERIZATION OF INTERACTION EFFICIENCY IN THE SYSTEM “CYTISINE – AMINO ACID” AS AN INDICATOR OF ANTI-INFLAMMATORY ACTIVITY
15:00-15:30 Coffee – break
15:30-19:30 Social program
July 7, 2017
9:00-9:40 Lecture 7. Vladimir Poroikov (Institute of Biomedical Chemistry, Russia) WAY2DRUG CHEMINFORMATICS PLATFORM FOR DRUG REPURPOSING Presentation
9:40-10:20 Lecture 8. Dragos Horvath (CNRS, France) GENERATIVE TOPOGRAPHIC MAPPING OF CONFORMATIONAL SPACE
10:20-10:50 Coffee – break
10:50-11:30 Lecture 9. Igor Baskin (Moscow State University, Russia) ARTIFICIAL INTELLIGENCE IN SYNTHETIC CHEMISTRY: ACHIEVEMENTS AND PERSPECTIVES
11:30-12:00 Key-Note Lecture 4. Pavel Vassiliev (Volgograd State Medical University, Russia) CONSENSUS APPROACH IN QSAR
12:00-14:00 Lunch
14:00-14:30 Key-Note Lecture 5. Elena Tutubalina (Kazan Federal University) TEXT MINING IN BIOMEDICAL RESEARCH
14:30-14:45 Oral 7. Xavier Martin (IFP Energies nouvelles, France) A NEW APPROACH TO PREDICT OPTIMAL SALINITIES FOR SURFACTANT FORMULATIONS
14:45-15:00 Oral 8. Timur Gimadiev (Kazan Federal University, Russia) CHEMICAL SPACE ANALYSIS OF SN2 REACTIONS IN SOLUTION BASED ON THE CONDENSED REACTION GRAPH APPROACH
15:00-15:15 Oral 9. Sergey Pozdnyakov (Moscow Institute of Physics and Technology, Russia) MACHINE LEARNING POTENTIAL
15:15-15:30 Oral 10. Ivan Mayorov (Pirogov Russian National Research Medical University, Russia) INCREASING OF QSAR MODEL ACCURACY THROUGH DATA HOMOGENISATION ON A CASE STUDY FOR HIV-1 REVERSE TRANSCRIPTASE
15:30-16:00 Coffee – break
16:00-18:00 Tutorial 2. Vitaly Solov’ev (Institute of Physical Chemistry and Electrochemistry, Russia) THE ISIDA_QSPR PROGRAM: ENSEMBLE QSPR MODELING ON FRAGMENT DESCRIPTORS

VENUE

Arrival day is July 04, 2017. campus map

Interactive conference map

Kazan Federal University, founded in 1804 and located on the border of the Volga River, is a key multidisciplinary and research-oriented university of Russia. This place is associated with the beginning of Russian organic chemistry and the names of outstanding chemists such as K.K.Klaus, N.N.Zinin, A.M.Butlerov, V.V.Markovnikov, A.M.Zajtsev, A.E.Arbuzov, B.A.Arbuzov. The spirit of the chemistry of last centuries is carefully preserved in the museum of chemistry at the A.M.Butlerov Chemical Institute of Kazan Federal University.

How to reach the venue of the Seminar

By plane

Kazan International Airport (IATA: KZN) is 30km to the southeast of the city centre. Aeroflot, S7, Transaero and UTAir fly between Kazan and Moscow, and Rossiya Airlines also flies to Kazan from Saint Petersburg. Finnair, Flydubai, Turkish Airlines and Air Baltic, Azal, Air Astana are some of the international carriers flying to Kazan.

By train

Kazan is easy to reach by train, as it is a major station stop for several west-east trains. Depending on the train, travel from Moscow’s Kazan Station can be as short as 11 hours. A direct train from St. Petersburg’s Moscow Station takes 25 hours. Kazan’s train station is located close to the city center, with several hotels, restaurants, and the Kremlin within walking distance of the train station.

PHOTO
All photos from KSSCI2017

TUTORIALS

Tutorial: Chemoinformatic Approach to Drug Repositioning Using Reaxys Medicinal Chemistry and Pathway Studio

Tutorial: The ISIDA_QSPR Program: Ensemble QSPR Modeling on Fragment Descriptors

POSTER SESSION

Date of poster session:

July 5, at 18-00.

The duration of session is 2 hours.

The posters must be displayed in the poster area at any time, but before 16:00 on July, 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. Valentina Afonina, Kazan (Russian Federation) “AUTOMATIC SYSTEM FOR PREDICTION OF OPTIMAL CONDITION FOR HYDROGENATION REACTIONS”
    2. Tagir Akhmetshin, Kazan (Russian Federation) “DEVELOPMENT OF A PREDICTION’S PERFORMANCE METRIC FOR CHEMICAL REACTIONS’ MODELS”
    3. Natalia Burmistrova, Saratov (Russian Federation) “QUANTUM CHEMICAL STUDY OF N-SUBSTITUTED ARYLAMINES AS ANALYTICAL REAGENTS”
    4. Alexander Dmitriev, Moscow (Russian Federation) “PREDICTION OF THE METABOLIC NETWORK FOR XENOBIOTICS IN THE HUMAN ORGANISM”
    5. Marta Glavatskikh, Kazan (Russian Federation) “QSPR MODELING OF TAUTOMERIC EQUILIBRIA USING LOCAL DESCRIPTORS”
    6. Tatyana Grigoreva, St Petersburg (Russian Federation) “MDM2 N-TERMINAL DOMAIN FLEXIBILITY MODELING”
    7. Ekaterina Gubareva, Saint-Petersburg (Russian Federation) “IN SILICO TARGETS AND PATHWAYS PREDICTION FOR A NOVEL MULTICOMPONENT POLYPHENOLIC LIGNIN-DERIVED COMPOSITION BP-CX”
    8. Aigul Khakimova, Kazan (Russian Federation) “PREDICTION OF METABOLIC TRANSFORMATIONS OF ORGANIC COMPOUNDS BY CYP1A2 ISOENZYME USING СONDENSED GRAPH OF REACTIONS”
    9. Mohemmed Faraz Khan, New Delhi (India) “P38? MAP KINASE INHIBITORS: PHARMACOPHORE MODELING, 3D-QSAR, DOCKING AND DRUG LIKELINESS PREDICTION”
    10. Adelya Khayrullina, Kazan (Russian Federation) “DEVELOPMENT OF ALGORITHM FOR CREATING ATOM-ATOMIC MAPPING USING NAIVE BAYES MACHINE LEARNING METHOD”
    11. Elena Khramenkova, Saint Petersburg (Russian Federation) “A COMPUTATIONAL STUDY OF METAL-ORGANIC FRAMEWORKS OXIDATIVE DEGRADATION FOR THE DESIGN OF TUNABLE SMART DRUG DELIVERY SYSTEMS”
    12. Vladlen Klochkov, Volgograd (Russian Federation) “DIRECTED SEARCH FOR NOVEL ?-GLUCOSIDASE INHIBITORS USING STRUCTURE SIMILARITY WITH TESTED SUBSTANCES”
    13. Alexander Maleev, Nizhny Novgorod (Russian Federation) “DOCKING STUDY OF PIRROLOALLOCOLCHICINOIDS – COLCHICINE-BINDING SITE LIGANDS”
    14. Xavier Martin, Rueil-Malmaison (France) “A NEW APPROACH TO PREDICT OPTIMAL SALINITIES FOR SURFACTANT FORMULATIONS”
    15. Svetlana Mukhitdinova, Chelyabinsk (Russian Federation) “THE RELATIONSHIPS BETWEEN IODINE COVALENT AND HALOGEN BONDS FEATURES”
    16. Khalimat Murtazalieva, Moscow (Russian Federation) “COMPUTER-AIDED PREDICTION OF MULTI-TARGET PROFILES: CASE STUDIES FOR CLOZAPINE AND DASATINIB”
    17. Anastasiya Murugova, Volgograd (Russian Federation) “LD50 PREDICTION OF CONDENSED AZOLE DERIVATIVES USING MICROCOSM ADMET”
    18. Svetlana Musaeva, Kazan (Russian Federation) “ELECTRONIC GREEN’S REACTIVITY CHART BASED ON BIG DATA ANALYSIS”
    19. Ramil Nugmanov, Kazan (Russian Federation) “CGR-DB. INTERACTIVE REACTION DATABASE AND CGR-BASED SEARCH ENGINE.”
    20. Alexey Orlov, Moscow (Russian Federation) “EXPLORING CHEMICAL SPACE OF HUMIC SUBSTANCES THROUGH ESI FTICR MS ANALYSIS AND SIMILARITY SEARCHING”
    21. Karina Pats, Saint Petersburg (Russian Federation) “DEVELOPMENT OF THE AFFINE MOLECULE TO CIS PROTEIN BY METHODS OF STRUCTURE-BASED DRUG DESIGN”
    22. Pavel Pogodin, Moscow (Russian Federation) “HOW SHOULD ONE USE AVAILABLE DATA TO BE SUCCESSFUL IN COMPUTER-AIDED SEARCH FOR NOVEL KINASE INHIBITORS?”
    23. Boris Sattarov, Kazan (Russian Federation) “USING CHEMICAL VALIDATION AND STANDARDIZATION PLATFORM TO VALIDATE AND STANDARDIZE PUBLICLY AVAILABLE CHEMICAL DATA”
    24. Vitaly Solovev, Chernogolovka (Russian Federation) “3D MOLECULAR FRAGMENT DESCRIPTORS FOR STRUCTURE-PROPERTY MODELING”
    25. Mikhail Volkov, Moscow (Russian Federation) “ANALYSIS OF SMALL MOLECULES BINDING WITH DENGUE VIRUS ENVELOPE PROTEIN TRIMER”
    26. Elmira Yuryeva, Yekaterinburg (Russian Federation) “MATHEMATICAL EXPRESSIONS FOR THE INTERCONNECTION OF CONDUCTION ELECTRONS MOTION TOPOLOGY WITH SUPERCONDUCTING TRANSITION TEMPERATURE”
    27. Kate Zmievskaya, Volgograd (Russian Federation) “SEARCH FOR MAILLARD REACTION INHIBITORS BY THE SIMILARITY METHOD”

VISA ISSUES
Foreign participant need to have a visa (see Visa requirements).
The Organizing Committee can provide for the participants the official invitation letter to get Russian business visa.

The following documents should be provided:

  • filled questionnaire form.
  • scanned copy of the passport pages with photo, name, issuance data etc.

The documents should be sent by e-mail to scientific secretary Timur Madzhidov strictly before May 15, 2017. Please note that such an invitation letter can only be issued once full payment of the conference registration fee has been received.

ACCOMODATION
Organizing committee proposes the following hotels for accommodation (prices listed with discount):

  • Ibis hotel, 10 minutes of walking to the venue, cost 2500 RUR (~40€) per day
  • Hayal hotel, 3 minutes of walking to the venue, cost 3000 RUR (~45€) per day
  • Regina hotel, 5-10 minutes of walking to the venue, cost 2000-2700 RUR (~30-40€) per day
  • Osobnyak na Teatralnoy hotel, 5 minutes of walking to the venue, cost 2500 RUR (~40€) per day

Please inform us in advance if you need to reserve a room in a hotel (specify the hotel, room category, period of stay). The organizing committee has certain arrangements with hotels and can provide discounts to participants of the School if a room is reserved in advance (one month at least).

REGISTRATION FEE
Registration fee for participants of the School:

  • 2000 RUR (35$, 32€) for undergraduate and PhD students (confirming documents are to be provided)
  • 4000 RUR (65$, 62€) for participants from Universities and scientific institutes
  • 10000 RUR (165$, 155€) for participants from industry
  • 500 RUR (10$, 10€) remote (extramural) participation (includes publication of abstracts of the participant; electronic version of the book of abstracts is provided)

Participants from Kazan Federal University – please contact the Scientific Secretary about paying the fee.

Deadline for the payment of the registration fee: June 10, 2017

Registration fee could be paid at the registration desk. If you plan to pay the registration fee at the registration desk, please, contact Scientific Secretary.

Registration fee for participants includes:

  • Participation in all School events
  • Participant handout
  • Book of abstracts
  • Coffee-breaks
  • Welcome party
  • Cultural (excursion) program

Registration fee does NOT include:

  • Payment for accommodation
  • Meals, excluding coffee-breaks and event held by the School
  • Transfer (city transport, transfer to the venue).

Payment details (in US Dollars)

Correspondent bank: The Bank of New York Mellon, NEW YORK NY, 10286 USA (SWIFT: IRVTUS3N)

Correspondent account: 890-0514-841

Beneficiary bank: SWIFT BINORUMM BENEFICIARY acc. n. 40703840033120200011

Intermediary Bank: MDM Bank, Moscow, (SWIFT: MOBWRUMM)

Payment description: Registration Fee KSSCI2017, Last Name, First Name

Payment details (in Euro)

Correspondent bank: Commerzbank AG, Frankfurt am Main, Germany, (SWIFT: COBADEFF)

Correspondent account: 400887073501EUR

Beneficiary Bank: SWIFT BINORUMM BENEFICIARY acc. n. 40703978633120200011

Intermediary bank: MDM Bank, Moscow, SWIFT: MOBWRUMM

Payment description: Registration Fee KSSCI2017, Last Name, First Name

Payment details (in Rubles)

Общественная организация «Республиканское химическое общество им.Д.И. Менделеева Татарстана» 420029 Казань,ул.Арбузова,8,(абон.ящик 170)

тел./факс 2-79-56-61

Р/с 40703810833120100011 в Казанском филиале ПАО «БИНБАНК»

К/с 30101810322020500746

БИК 049205746 г.Казань

ИНН 1660003183/166001001

ОКПО 27891814

ОГРН 1021600008652

ОКОНХ 95110,95120

ОКВЭД 9133

Цель платежа: Оргвзнос KSSCI2017, ФИО отправителя

Организация получатель: Общественная организация “Республиканское химическое общество им. Д.И. Менделеева Татарстана”.

Договор , Акт выполненных работ

 48   2017