Weekly Colloquium

30/06/2021 - 12:30 - 11:30Add To Calendar 2021-06-30 11:30:00 2021-06-30 12:30:00 Weekly Colloquium   The Department of Chemistry invites all its students and academic staff to the weekly colloquium lecture Wednesday 30/6/21, 11:30 a.m. Chemography Concept in Chemical Space Exploration by Alexandre VARNEK Laboratory of Chemoinformatics,University of Strasbourg, France   Alexandre Varnek is a full professor in theoretical chemistry, head of the Laboratory of Chemoinformatics and the director of two MSc programs: master in chemoinformatics and master “In Silico Drug Design” at the University of Strasbourg. He also is a head of Chemoinformatics group at the Hokkaido University (Japan). He published 7 books and > 250 research articles and book chapters and delivered > 100 lectures at national and international schools and meetings. He is an Editor-in Chief of the journal “Molecular Informatics (WILEY). He is involved in the organization of a series of international meetings targeting academia and companies. His research focuses on chemoinformatics and molecular modeling. Abstract Huge volume of biomedical data in chemistry and life sciences requires development of new methods and approaches for their analysis. Nowadays, some 200 million compounds are recorded in public and commercial databases and this is still a very small portion of chemical universe estimated as ̴ 1033 drug-like molecules [1] which could potentially be synthesized. Chemography is a relatively new field dealing with visualization, analysis and modeling of chemical data. Its implementation in Generative Topographic Mapping (GTM) method is particularly well suited to treat big chemical data [3]. In GTM, compounds encoded by N molecular descriptors are represented on two-dimensional maps which can be efficiently used for chemical data visualization and analysis, prediction of physico-chemical properties or biological activities, comparison of large databases of chemical compounds, drugs repurpusing and virtual screening [2]. Being integrated with LSTM encoencoder, GTM can also be used for automatized generation of chemical structures with dezired properties [4] and new chemical transformations [5]. Some examples of GTM application to discovery of new molecules and reactions will be discussed. References P.G. Polishchuk, T.I. Madzhidov, A. Varnek J. Comput. Aided Mol. Des., 2013, 27:675–679 D. Horvath, G. Marcou, A. Varnek, Drug Discovery Today: Technology, 2019, 32–33, 99-107 Y. Zabolotna, A. Lin, D. Horvath, G. Marcou, D. Volochnyuk, A. Varnek J. Chem. Inf. Model. 2021, 61, 1, 179–188 B Sattarov, I. Baskin, D. Horvath, G. Marcou, EJ Bjerrum, A. Varnek, J. Chem. Inf. Model., 2019, 59(3), 1182-1196. W. Bort, I. Baskin, T. Gimadiev, A. Mukanov, R. Nugmanov, P. Sidorov, G. Marcou, D. Horvath, O. Klimchuk, T. Madzhidov and A. Varnek Nature Scientific Reports, 2021, DOI: 10.1038/s41598-021-81889-y will be held on zoom: https://us02web.zoom.us/j/6529999452 Looking forward to seeing you! Abstract (PDF) Invitation (PDF) Zoom Department of Chemistry chemistry.office@biu.ac.il Asia/Jerusalem public
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The Department of Chemistry invites all its students and academic staff to the weekly colloquium lecture

Wednesday 30/6/21, 11:30 a.m.

Chemography Concept in Chemical Space Exploration by

Alexandre VARNEK

Laboratory of Chemoinformatics,University of Strasbourg, France

 

Alexandre Varnek is a full professor in theoretical chemistry, head of the Laboratory of Chemoinformatics and the director of two MSc programs: master in chemoinformatics and master “In Silico Drug Design” at the University of Strasbourg. He also is a head of Chemoinformatics group at the Hokkaido University (Japan). He published 7 books and > 250 research articles and book chapters and delivered > 100 lectures at national and international schools and meetings. He is an Editor-in Chief of the journal “Molecular Informatics (WILEY). He is involved in the organization of a series of international meetings targeting academia and companies. His research focuses on chemoinformatics and molecular modeling.

Abstract

Huge volume of biomedical data in chemistry and life sciences requires development of new methods and approaches for their analysis. Nowadays, some 200 million compounds are recorded in public and commercial databases and this is still a very small portion of chemical universe estimated as ̴ 1033 drug-like molecules [1] which could potentially be synthesized. Chemography is a relatively new field dealing with visualization, analysis and modeling of chemical data. Its implementation in Generative Topographic Mapping (GTM) method is particularly well suited to treat big chemical data [3]. In GTM, compounds encoded by N molecular descriptors are represented on two-dimensional maps which can be efficiently used for chemical data visualization and analysis, prediction of physico-chemical properties or biological activities, comparison of large databases of chemical compounds, drugs repurpusing and virtual screening [2]. Being integrated with LSTM encoencoder, GTM can also be used for automatized generation of chemical structures with dezired properties [4] and new chemical transformations [5]. Some examples of GTM application to discovery of new molecules and reactions will be discussed.

abstract picture

References

  1. P.G. Polishchuk, T.I. Madzhidov, A. Varnek J. Comput. Aided Mol. Des., 2013, 27:675–679
  2. D. Horvath, G. Marcou, A. Varnek, Drug Discovery Today: Technology, 2019, 32–33, 99-107
  3. Y. Zabolotna, A. Lin, D. Horvath, G. Marcou, D. Volochnyuk, A. Varnek J. Chem. Inf. Model. 2021, 61, 1, 179–188
  4. B Sattarov, I. Baskin, D. Horvath, G. Marcou, EJ Bjerrum, A. Varnek, J. Chem. Inf. Model., 2019, 59(3), 1182-1196.
  5. W. Bort, I. Baskin, T. Gimadiev, A. Mukanov, R. Nugmanov, P. Sidorov, G. Marcou, D. Horvath, O. Klimchuk, T. Madzhidov and A. Varnek Nature Scientific Reports, 2021, DOI: 10.1038/s41598-021-81889-y

will be held on zoom:

https://us02web.zoom.us/j/6529999452

Looking forward to seeing you!

Abstract (PDF)

Invitation (PDF)

תאריך עדכון אחרון : 27/06/2021