Speaker
Gerhard Ecker
(University of Vienna)
Description
The discovery and development of new, safe drugs is very costly and the rate of failure of drug candidates in late phase clinical studies is high. Establishing new in silico techniques which improve the predictability of bioavailability and safety as early as possible in the drug discovery and development process is thus of major importance to overcome this problem and to improve research and development in Pharmacy. Furthermore, with the increasing knowledge provided by systems biology it became evident that drug efficacy, specificity and safety have to be treated on a systems level rather than on single targets. Cancer, metabolic syndrome and CNS-diseases are just a few examples where the consideration of the interplay of regulatory networks, pharmacological targets, off-pharmacology, and bioavailability is mandatory for successful development of new, safe medicines.
Chemogenomics aims at mapping the chemical space onto the biological/pharmacological space in order to identify new lead compounds. Thus, the knowledge on the chemical space covered by each single target is of major importance for selectivity and safety profiling. We used self-organising maps and chemical similarity based approaches to characterise the chemical space related to several drug-transporter and to identify new lead structures via in silico screening of medium sized compound libraries. Applying these concepts to the regulatory network of nuclear receptors, drug transporters and metabolising enzymes and utilising the whole drug like chemical space will require front-end high throughput computing.
