September 2017, Newsletter 4
|
|
|
Content of this newsletter
|
|
|
BIGCHEM second School
Bigchems second School was organised by the
University of Bern and
ETH Zürich and was held at the
Barcelona Biomedical Research Park (PRBB) in Barcelona from the 19th to the 21st of April of 2017. Differently to the previous school, this conference was open to external participants. The main focus of the conference was “Chemical Data Sources”, but to widen the audience of the conference, talks with other topics were included.
Barcelona has a vibrant Drug Discovery start-up community which are interested in chemoinformatics and was eager to participate, so that the full capacity was reached.
|
|
|
School participants. Picture by Dipan Ghosh
|
|
|
The first talks every day were given by organizers or partners of the conference. The first day Prof. Jean-Louis Reymond gave a talk about the GDB Database family, the second day Prof. Gisbert Schneider talked about searching chemical databases using pharmacophores and the third day Dr. Thierry Kogej talked about drug database sharing between Big Pharma companies. Some of the other talks were also related to chemical databases, but of different types: Dr. Jordi Mestres’ talk was about drug safety interaction databases, Dr. Manuel Pastor’s talk about ADMET databases, Dr. Gerhard Wolber’s talk about using 3D pharmacophores for Virtual Screening and Dr. Jacqui Cole’s talk about obtaining molecule databases by data mining existing literature. There were also two talks that revolved around Big Pharma: Dr. Therry Kogej’s talk about database sharing and Dr. Dominique Douguet gave an overview of all approved drugs. Lastly, there were two talks about Chemical Information: Dr. Luc Patiny’s and Dr. Francesca Grisoni’s.
On Wednesday afternoon, the 10 ESR shortly presented their work in a 15-minutes presentation and on Thursday an introduction to Scientific Writing was given by Dr. Gavin Lucas from “
The Paper Mill”.
|
|
|
Lectures room. Picture by Dipan Ghosh
|
|
|
Josep Arús-Pous, BIGCHEM ESR, about his experience at BIGCHEM School
|
|
|
"As a BIGCHEM fellow and part of the organizing commitee of the School I was very satisfied with the outcome. This time, the school had the format of a conference and people from outside the organization could join in the morning. All the talks were excellent and I had the opportunity to interact with some of the speakers. Also, the social activities planned helped to strengthen even more the relationships between the fellows. Lastly, I was able to talk about my research with other members of the BIGCHEM organization and I also learned the process of organizing a scientific conference. In conclusion, it was an extremely enjoyable time and I think that it helped me a lot in learning the skills that as a future scientist I will require."
|
|
|
|
Dr. Francesca Grisoni´s impressions of the students
"I´d like to congratulate to the organizers for the well-attended and well-organized Summer School in Barcelona. It was a pleasure to meet the BIGCHEM fellows and their supervisors, as well as knowing more about the students´ projects, interests and aspirations. I believe that the School was a good opportunity for all of the attendants to get in touch with different perspectives on the role of big data and informatics in chemistry. The BIGCHEM fellows, in particular, had a very well balanced interdisciplinary, attitudinal and cultural mixing, which allowed them to create a stimulating, friendly and collaborative environment. They also showed remarkable critical thinking skills regarding some of the relevant scientific questions in chemoinformatics. Besides the fellows’ interest and pertinent questions, I enjoyed the social atmosphere that was created amongst the participants, including supervisors, speakers and other attendants. I believe that the BIGCHEM project, and events like this School, will provide the fellows with solid foundations and help them succeed in their future careers. "
|
|
|
Publications:
- 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).
|
|
|
Meet BIGCHEM partners at:
- Talk by Prof. Gisbert Schneider (ETH Zurich) ""Big dada" in medicinal chemistry"
- Talk by Thomas Blaschke (AstraZeneca) "De novo structure design using deep autoencoder"
- Posters presented by Dipan Ghosh (Helmholtz Zentrum München), Michael Withnall (Helmholtz Zentrum München) and Benedict Mutimba (Boehringer Ingelheim).
|
|
|
ESR Micheal Withnal lecture "Matched Molecular Pair Analysis on Large Melting Point Datasets: a Big Data Perspective" at STC (
Symposium on Theoretical Chemistry
), Institute of Physical Chemistry, University of Basel
|
|
|
Next BIGCHEM School
The next BIGCHEM School will take place in Modena from 24th to 27st of October 2017. Lectures will be open to students outside the BIGCHEM network and will focus on Computer-Aided Drug Discovery.
|
|
|
School venue, University of Modena and Reggio Emilia
|
|
|
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.
|
|
|
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.
|
|
|
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.
|
|
|
|
|
|
|
