BIGCHEM first Autumn School: Introduction to Chemoinformatics

17 - 21 October 2016

BIGCHEM first Autumn School was hold in Helmholtz Zentrum München (Munich, Germany) and organized by Dr. Igor Tetko (Helmholtz Zentrum München) and Dr. Jan Kriegl (Boehringer Ingelheim)

Bigchem School participants













Ten regular lectures of the school covered chemoinformatics and drug development in large companies and SMEs, the role of structural biology in drug discovery, challenges with the analysis of Big Data in chemistry, polypharmacology, chemical reactions, molecular graphs, Matched Molecular Pairs, conformational analysis and others, which were given by beneficiaries and associated partners. The introduction to cryptology and secure computation, which could be of interest with respect to sharing between organizations, was covered with two lectures given by Dr. S. Fehr from CWI. There were also two invited speakers: Prof. M. Cronin (University of Liverpool) covered the use of computational methods in REACH and TOXCAST while Prof. T. Langer (University of Vienna) explained how 2D and 3D pharmacophores can be used in drug discovery.

There were practical courses on SAR/QSAR analysis and Python in chemoinformatics, and a seminar on research integrity, good scientific practice and ethics by Prof. Hella von Unger (Ludwig-Maximiam Universität München). In addition, the ESRs introduced themselves and the projects on which they have started to work.

A visit to Boehringer Ingelheim site in Biberach rounded off the program. A guided tour of the High-Throughput Screening, Combinatorial Chemistry, and Compound Management facilities allowed the students to see how a large pharmaceutical company operates. At the end the fellows met the Computational Chemistry team, who gave an overview of their work and there was time for a discussion with them. 

School agenda

Python practical courseEthics seminar

Selected Presentations

Big Data in Chemistry, Dr. Igor Tetko

Chemical reactions, Prof. Jean-Louis Reymond

Molecular descriptors, Dr. Dragos Horvath

Introduction on drug discovery and development, Dr. Hongming Chen

Conformational analysis, Dr. Christof H. Schwab

Secure computation I, Prof. Serge Fehr

Secure computation II, Prof. Serge Fehr

Research Ethics and Researcher Integrity, Prof. Hella von Unger