Chemo-informatics event: a calculated success for OxIOSCR

APs and IDP team
18th May 2015

The last in the series of OxIOSCR’s specialist training events ‘Computation and chemo-informatics’ was held at Oxford University’s Department of Chemistry in May. The aim of the workshop was to provide chemists with an overview of the terminology and potential applications of computational chemistry to support synthesis and medicinal chemistry.

Prof Jeremy Robertson, coordinator of the Marie Curie-funded Innovative Doctoral Programme (IDP) ‘Oxford Innovative Organic Synthesis for Cancer Research’, welcomed all to the meeting and introduced the first guest speaker of the day, Dr Alexandra Simperler, from Imperial College London. Alexandra, responsible for the training at the EPSRC National Service for Computational Chemistry Software (NSCCS), gave an excellent introduction to the subject and through her entertaining talk explained the computation models available and the theoretical factors that need to be taken into consideration when choosing the correct model to support synthetic research.

A complementary second session followed with presentations given by Antoni Valencia and Josep Prous, from Associated Partner organisation Prous Institute for Biomedical Research (Barcelona). Antoni’s talk covered key themes in predictive pharmacology and toxicology (including datamining, QSAR, algorithmic approaches and knowledge management). Josep offered an insight into the technological developments and applications of Prous’ Institute’s own integrated predictive platform, SYMMETRY, designed to support drug discovery by elucidating the pharmacological and safety profiles of small compounds through predictive models. By showing some real-life case studies, Josep elegantly explained how the predictive models were able to identify possible modes of action (MoA) of some test compounds and the safety profiles of some drug candidates.

Keynote speaker, Garrett Morris, Crysalin Ltd, concluded the day by providing a brief overview of docking, molecular dynamics, fragment-based approaches and ligand-based virtual screening. Garrett began his presentation by describing the advantages of virtual screening and computational drug design and featured Autodock the computational software he co-developed to show automated docking of small molecules (candidate drug compounds or substrates) to receptors. He profiled some fragment-based docking experiments that were carried out by FightAIDS@Home, a distributed computing project he co-founded at The Scripps Research Institute and ended his presentation with an introduction to the relaxed complex scheme, which handles receptor flexibility in docking.

The highly informative and busy programme enabled students to benefit from an introduction to how computational applications can be used to aid the development of biologically interesting compounds in medicinal chemistry.
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