PRBB - Barcelona Biomedical Research Park


Every half a year, one of the partners of the Marie Curie BIGCHEM consortium organizes a school about Computational Chemistry and Pharmacology. This first half of 2017, from the 19th to the 21st of April, both partners from Switzerland, the University of Bern and the ETH Zürich, are jointly organizing a conference around the topic of chemical databases and chemical information.

This school will take place at the Barcelona Biomedical Research Park (PRBB). Located at the Barcelona’s Olympic Villa and only 25 meters from the beach it is one of the most important bioinformatics research buildings in the south of Europe.

These three days in the morning we are going to host talks by some of the most renowned computational chemists in Europe. The attendance to these talks is completely free, we only would require you to register in the registration form. In the afternoon there will be training activities for the 10 PhD fellows, which, in principle, are not open. Lastly, we will also have a Conference Dinner the night of the 20th of April.


April 2017 Wednesday 19th Thursday 20th Friday 21st
9:00 Welcome Welcome Welcome
Jean-Louis Reymond Gisbert Schneider Thierry Kogej
Patrick Aloy Dominique Douguet Francesca Grisoni
Coffee break Coffee break Coffee break
12:00 Gerhard Wolber Luc Patiny Jacqui Cole
13:00 Jordi Mestres Manuel Pastor Lunch
14:00 Lunch Lunch
15:00 ESR Progress Reports (*) Scientific writing course (**)
20:00 Conference dinner (*)

All talks and events will be held at the Charles Darwin Room, accessed through the PRBB plaza
Events in green are open to everyone, and those in orange are restricted to the BIGCHEM organization members. You can also get this schedule in Google Calendar.
*) Restricted to BIGCHEM partners only.
**) Restricted to BIGCHEM fellows only.


Wednesday 19th of April

Prof. Dr. Jean-Louis Reymond (University of Bern)

GDB and the Chemical Space

To learn about all the small molecules that could possibly be used as drugs we are exploring chemical space by exhaustive computational enumeration. I will discuss the latest developments of our database GDB-17, listing 166 billion molecules up to 17 atoms focusing on visualization, virtual screening, and extension to larger molecules.

Dr. Patrick Aloy (IRB - Barcelona)

A network biology approach to novel therapeutic strategies

Network and systems biology offer a novel way of approaching drug discovery by developing models that consider the global physiological environment of protein targets, and the effects of modifying them, without losing the key molecular details. Here we review some recent advances in network and systems biology applied to human health, and discuss how they can have a big impact on some of the most interesting areas of drug discovery.

Prof. Dr. Gerhard Wolber (Free University of Berlin)

3D pharmacophores for virtual screening

In addition to simplicity and transparency for both hit identification and lead optimization, 3D pharmacophore models are typically used for fast and efficient multi-conformational database screening. We will discuss search algorithm implementations, application scenarios as well as strengths and limitations.

Dr. Jordi Mestres (IMIM - Barcelona)

Large-Scale Predictive Drug Safety

The recent explosion of data linking drugs, proteins, and pathways with safety events has promoted the development of integrative systems approaches to large-scale predictive drug safety that pave the way towards gaining a better understanding of the mechanisms leading to adverse outcomes.

ESR Progress Report


In this restricted event, each of the 10 PhD students in the Marie Curie BIGCHEM Fellowship will present their work on a small 15-minute presentation. This event is restricted to the BIGCHEM organization members.

Thursday 20th of April

Prof. Dr. Gisbert Schneider (ETH Zürich)

Pharmacophores for scaffold-hopping

We will discuss the utility of molecular pharmacophore representations for the purpose of scaffold morphing and ligand-based target prediction. Advantages and limitations of the concept of descriptor “fuzzyness” for compound database mining will be highlighted.

Dr. Dominique Douguet (University of Nice)

An overview of FDA approved small-molecule pharmacopeia

Approved drugs are the most studied small molecules for their function and effects on humans as well as for what the body’s physiology does to the molecule. An analysis of the current approved drugs in terms of trends in chemical structures, clinical pharmacodynamic and pharmacokinetic profiles will be presented.

Prof. Dr. Luc Patiny (EPF Lausanne)

New challenges in the management of chemical information

Chemistry is moving towards open-source software and open-data directly accessible from the web browser. During the last 10 years we are working on javascript applications that allow to visualise and process the information directly in the web browser. We are focussing mainly towards NMR spectroscopy, mass spectrometry, image analysis and cheminformatics.

Dr. Manuel Pastor (UPF - Barcelona)

Big data in chemical safety assessment, challenges and opportunities

Traditional methods for chemical safety assessment based in animal testing are being replaced by alternatives approaches, more acceptable from an ethical point of view. This situation gives the opportunity to exploit the vast amount of data already obtained from in vivo studies and other sources, even if the application of this concept in practice is being more difficult than expected.

Scientific Writing course

ThePaperMill (Gavin Lucas)

For the BIGCHEM fellows and other BIGCHEM Members there will be an introductory course on Scientific Writing by Gavin Lucas.

Conference dinner

Restaurant 7 Portes

The conference dinner will be held at a traditional Catalan cuisine restaurant located in Barcelona's port district. The menu will feature traditional mediterranean dishes, such as Paella. Before the dinner, we will also make a small tour around the "El Born" district.

Friday 21st of April

Dr. Thierry Kogej (AstraZeneca - Göteborg)

Screening collection enhancement through open-innovation

High-throughput screening (HTS) is one of the main tool for finding hits for drug discovery projects. The success of a HTS campaign relies on the wealth of the screening collection. Different open innovation strategies followed at AstraZeneca to ensure a continuous enrichment of the corporate collection will be presented.

Dr. Francesca Grisoni (University of Milano-Bicocca)

From molecules to molecular descriptors: theory and tips for real-world applications

Molecular descriptors capture a wide variety of chemical information and are the support of many contemporary chemo- and bio-informatic applications. This presentation will illustrate the fundamental concepts of molecular descriptors and provide some guidelines for their application to similarity analysis and data exploration/modelling.

Prof. Dr. Jacqui Cole (University of Cambridge)

Chemical Database Auto-Generation Tools for Large-Scale Data-Mining

Large-scale data-mining workflows are increasingly able to predict successfully new chemicals that possess a targeted functionality. The success of such materials discovery approaches is nonetheless contingent upon having the right database source to mine. This presentation shows how to tailor-make databases to search for functional materials to meet the needs of a given device application.

At this moment we have no more seats available! Thank you very much for your interest.

For any question, suggestion or remark, please send an email to

Marie Skłodowska-Curie EID BIGCHEM Universität Bern ETH Zürich
PRBB - Barcelona Biomedical Research Park

The conference organisers will not be able to help participants with opening their visas.

Although the registration is free of charge, we will ask for confirmation to the participants from outside Barcelona.

The organisation of this conference has received funding from the European Union’s Horizon 2020 research and innovation program under the Marie Skłodowska-Curie grant agreement No 676434, “Big Data in Chemistry” (“BIGCHEM”, The publication on this web site as well as presentations at the conference reflect only the organisers’ and lectures’ 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.