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Pharmacophores that describe interactions between biological targets and ligands constitute useful screening tools at early stages of drug discovery. The use of fragment-based approaches in drug discovery has gained wide popularity in recent years. We have recently introduced an in-silico method that utilises chemical feature-based pharmacophores in a fragment-based approach both for the design of novel compounds, and for lead optimisation. Starting with small fragment units with known binding interactions, chemical lead series can be rapidly discovered and optimised for drug-like properties. Advantages of starting from fragments include an increased diversity in chemical space, but also the flexibility to incorporate drug-like properties at early stages of the design. For the newly generated analogs, in order to evaluate potential side effects resulting from binding to undesirable targets or from selectivity issues, or to evaluate their ADME behaviour, another recently developed in-silico tool can be applied. This tool allows the researcher to evaluate the candidate molecules against a database of pharmacophore models to determine their in-silico pharmacological profile. Example of lead finding and lead optimisation approaches combining these pharmacophore- based techniques will be covered as part of this workshop. Rémy Hoffman Rémy Hoffman has studied Pharmacy at the University Louis pasteur in Strasbourg. He graduated there in Medicinal Chemistry under Prof. C. G. Wermuth. After joining BioCADin 1992 as a support scientist for the pharmacophore perception tool CATALYST in Europe. Dr Hoffman moved to different positions within his organisation (now Accelrys), and is currently leading the Accelrys pre-sales team on the EMEA territory. Dr Hoffman's main areas of itnerest are in lead finding (screening, pharmacophore perception) and lead optimisation (QSAR). Several on-going collaborations with academic teams in medicinal chemistry research qualify Dr Hoffman as an expert author in the field of pharmacophore generation. Konstantin Poptodorov Konstantin's role at Accelrys is Senior Scientist, Client Solutions specialising in Rational Drug Design. He joined the company five years ago. Previously he was working with Prof. Thierry Langer at the University of Innsbruck, Austria. About the organisation Accelrys is the leading provider of scientific business intelligence software to research organisations. Our customers include all major pharmaceutical, biotechnology, chemical, and materials development companies. Their researchers rely on Accelrys solutions to help manage their workflow and access vital scientific information. Accelrys' platform allows scientific and clinical research communities to access, aggregate and mine data across the organisation, resulting in important efficiencies in the research and development process and the discovery of new products, therapeutics and materials. This market segment has been traditionally underserved by other traditional business intelligence vendors. Our products and applications suite offer a plug-and-play scientific operating platform that improves productivity, decision-making, and research efficiency taht unites diverse applications and databases. |
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