Laura Guasch – Department of Biochemistry and Biotechnology Department, Rovira & Virgili University, Tarragona, Spain

During 17th to 20th of June I attended in the intensive short course A Practical Introduction to Chemoinformatics organised by the Department of Information Studies at the University of Sheffield. The objective of the course was to provide an introduction to the major aspects of chemoinformatics, with particular emphasis on applications in modern drug discovery with hands-on workshops, lectures and informal discussions. The topic of this course is closely related to the methodology that I follow in my own research - I am doing PhD thesis in the Nutrigenomics Research Group at Biochemistry and Biotechnology Department of the Rovira & Virgili University from Tarragona (Spain). My main goal is to identify novel PPARγ (peroxisome proliferator-activated receptor-gamma) agonists from natural products through Pharmacophore Modeling and Quantative Structure Activity Relationship (QSAR) analysis. Although it was a introductory course it ranged over the whole field of chemoinformatics from Combinatorial Libraries to Structure-based Drug Design. I have valued positively the fact that there were practical sessions. Since this has enabled me to learn new programs and through them to solve chemoinformatic problems.

I found the session Molecular Diversity and Compound Selection particularly interesting as I intend to use these methodologies with my ligands, to try to distinguish between different ligands of PPAR (agonists, antagonists, alpha, beta/delta, gamma, duals, pan) through information of descriptors. Ideally, I would like to obtain a cluster for each class of ligand. I also enjoyed leanring about workflows and software that allows you to design a sequence of operations which are executed one after another. Another topic of great interest was Structure-based drug design (SBDD). In particular, I am interested in how ligands bind into the active site using approaches for molecular docking. The practical session of this part consisted of docking three molecules into the binding cavity of a protein to determine which molecule is the correct ligand. In my own work, I am planning to dock ligands extracted from libraries of natural products, with the aim of identifying compunds that act as agonists. Also of interest was the session on Pharmacophore Generation which I have already have some experience of, however, I was able to understand the limitations of current methods better and discuss with teachers the problems that I find. 

Other aspects that I valued were the organization of the course; in my opinion this was excellent and very well coordinated. I was able to interact with the other participants of the course and to get to know their research. Although the group was small, there were people of various disciplines, which made it more interesting to leanr how the techniques can be used to solve different problems. This course has given me the opportunity to learn new techniques which I hope to apply in my own research. It provided an opportunity for me to get new ideas, to learn best practises and to gain software experience to maximise productivity in my own drug discovery research activities.