January 2018, Newsletter 5
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Content of this newsletter
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Mid-term meeting
Preceeding BIGCHEM´s third School, the Mid-Term meeting of the project took place in Modena 24th and 25th of October, 2017. Project officer Mrs. Caroline Peters, Project Monitor Dr. Graziella Ranghino, all BIGCHEM beneficiaries and several associated partners participated in the meeting as well as all BIGCHEM fellows. The project coordinator, Dr. Igor Tetko, summarized the activities of the network so far and the fellows presented the progress of their projects. Fellows had the opportunity to discuss with the Project Officer about their experience in the project and at the end Mrs. Peters and Dr. Ranghino gave their feedback on the progress of the project, which was very positive.
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Mid-Term meeting participants. Picture by Dipan Ghosh
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BIGCHEM third School
The
second BIGCHEM Winter School "Computer-Assisted Drug Discovery" was held at the “Aula Magna” of the San Geminiano conference venue of
UNIMORE in Modena from the 25
th to the 27
th of October 2017. The School was open to external participants in the morning session, but restricted to BIGCHEM fellows in the afternoon training courses. Practical trainings for the fellows were also organized in the afternoon of the 24
th. The main focus of the conference was "Computer-Assisted Drug Discovery", but to widen the audience of the conference, talks with other topics were also included. The School saw the participation of 82 attendees.
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Lectures room. Picture by Dipan Ghosh
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Each of the three days of the conference was divided in two parts: lectures and talks open to other researchers were given in the morning; afternoons were reserved for internal training activities.
Eleven morning talks were scheduled for the three days, the full program can be downloaded
here.
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Dipan Ghosh, BIGCHEM ESR, about his experience at BIGCHEM School
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"
The BIGCHEM school in Modena was a learning experience as well as a memorable and enjoyable one. There were lots of interesting talks and some hands-on training, which were quite useful. There was ample opportunities for networking and socializing with both other members of the BIGCHEM organization and the speakers and I enjoyed talking about my research with them. The conference dinners were fantastic with excellent food and exquisite wine. Overall, the school was very good experience and has helped me in learning new skills as a scientist."
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Dr. Martin Vogt´s impressions of the School
"
First of all, I would like to thank the organizers of the second Autumn School in Modena for the excellent organization and all the efforts that went into hosting this school. The event was held in the Comparto San Geminiano right in the center of Modena. This former monastery building, now part of Unimore Modena, with its historic setting and its serene atmosphere proved to be an ideal setting for the venue allowing BIGCHEM fellows and their supervisors to freely exchange ideas, report and discuss their various projects, and gain insights from a wide variety of invited lectures. I must say, I was impressed how close the relationships among the BIGCHEM fellows have become over the course of the last year since the start of the program. They show great support of each other and have embraced their different cultural and educational backgrounds. They take a keen interest in each others projects and the work of other groups, which emphasizes that the BIGCHEM schools provide a great platform for obtaining a comprehensive overview of the chemoinformatics field inside of academia as well as in the industrial world of drug discovery. Personally, I enjoyed the workshop and social events with the fellows very much, which proved to be lively, unconstrained, at times improvised, but always intellectually stimulating. I am certain that the BIGCHEM project provides the fellows with unique and invaluable opportunities and experiences that would be very hard to obtain otherwise.
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Publications:
- Awale M, Visini R, Probst D, Arus-Pous J, Reymond JL Chemical Space: Big Data Challenge for Molecular Diversity. Chimia (Aarau) 2017
- Blaschke T, Olivecrona M, Engkvist O, Bajorath J, Chen H. Application of Generative Autoencoder in de Novo Molecular Design. Mol. Inform 2017
- Lin A, Horvath D, Afonina V, Marcou G, Jean-Louis R, Varnek A. Mapping of the Available Chemical Space versus the Chemical Universe of Lead-like Compounds. ChemMedChem 2017
- Rodríguez-Pérez R, Vogt M, Bajorath J. Support Vector Machine Classification and Regression Prioritize Different Structural Features for Binary Compound Activity and Potency Value Prediction. ACS Omega (Open Access).
- Visini R, Arús-Pous Josep, Awale M, Reymond JL. Virtual Exploration of the Ring Systems Chemical Universe. Journal of Chemical Information and Modeling (Open Access).
- Olivecrona M, Blaschke T, Engkvist O, Chen H. Molecular de-novo design through deep reinforcement learning. Journal of Cheminformatics. 2017 (Open Access).
- Withnall M, Chen H, Tetko I. Matched Molecular Pair Analysis on Large Melting Point Datasets: a Big Data Perspective. ChemMedChem. 2017 (Open Access).
- March-Vila E, Pinzi L, Sturm N, Tinivella A, Engkvist O, Chen H, Rastelli Giulio. On the Integration of In Silico Drug Design Methods for Drug Repurposing. Front. Pharmacol. 2017 (Open Access).
- Rodríguez-Pérez R, Vogt M, Bajorath. Influence of Varying Training Set Composition and Size on Support Vector Machine-Based Prediction of Active Compounds. J. Chem. Inf. Model. 2017 (Open Access).
- Tetko I, Engkvist O, Koch U, Reymond JL, Chen H. BIGCHEM: Challenges and Opportunities for Big Data Analysis in Chemistry. Molecular Informatics. 2016 (Open Access).
- Tetko, I. V.; Engkvist, O.; Chen, H. BIGCHEM: Does 'Big Data' exist in medicinal chemistry, and if so, how can it be harnessed? Future Med. Chem. 2016 (Open Access).
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Meet BIGCHEM partners at:
- Artificial Intelligence Transforming Pharma R&D, 21-22 February 2018, Boston, USA. Key speaker Prof. Gisbert Schenieder
- Molecular Modeling Workshop 2018, 12 March 2018, Erlangen, Germany. Talk by Arkadii Lin "Generative Topographic Mapping (GTM) as a tool for Ligand-based Virtual Screening"
- 3rd workshop "From empirical to predictive chemistry", 5-6 April 2018, Kazan, Russia. Talk and poster by Arkadii Lin "Industrial chemical collections comparison using Generative Topographic Mapping (GTM) approach"
- Chemoinformatics Strasbourg Summer School 2018, 25-29 June 2018, Strasbourg, France will be the next School with the participation of all BIGCHEM fellows and project partners.
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University of Dundee joins BIGCHEM
We wish to welcome the
University of Dundee
, that has joined recently the BIGHCEM network as associated partner, it will be hosting one ESR for a secondment and will participate in BIGCHEM activities.
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Subscription to BIGCHEM Newsletters
Please follow this
link to subscribe
to our newsletters. Until the end of the project (December 2019) five more Newsletters will be delivered.
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This project has received funding from the
European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement No 676434.
Disclaimer: the newsletter reflects only the authors’ view and neither the European Commission nor the Research Executive Agency are responsible for any use that may be made of the information it contains.
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