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PERSPECTIVEalso incorporated into the paper versionof MedChemComm, our monthlyjournal published by RSC containinga mix of vibrant and concise researchand review articles. Thinking aboutelectronic media we have created anexpert network within LinkedIn morerecently. I believe that social media offera significant opportunity to createa lively and interactive community andright now we are looking into variousoptions on how to best navigate andon how to best involve our members tomake this happen.We also convene three major EFMCawards each second year, we establishedthe EFMC Prize for a YoungMedicinal Chemist in Industry andthe EFMC Prize for a Young MedicinalChemist in Academia and we have sessionexchange agreements with threemajor international learned societies.If you would like to obtain up to dateinformation on EFMC activities pleaseregister on our web page www.efmc.info.GC: Thank you very much and goodluck for your presidency ! Would youlike to conclude by addressing a shortmessage to all the readers of this newsletter?US: Yes, certainly. I would like to encourageyou all to actively participatein the community and shape MedicinalChemistry in Europe with your ideasand your enthusiasm. Please don’t hesitateto reach out to me with your ideas,wishes, and concerns.ContactDr. Uli StilzSanofi-Aventis Deutschland GmbHInnovation & External NetworkingDiabetes DivisionIndustriepark Höchst, G 83865926 Frankfurt Germanyphone: +49 69 305-83294mail: president@efmc.infoUli Stilz did his undergraduate training at the University ofFreiburg and the ETH Zuerich culminating with a Masterdegree in Organic Chemistry. He then moved to the Max-Planck-Institute in Martinsried, where he received his Ph.D.in Biochemistry in 1990. Subsequently, he undertook postdoctorialstudies at the California Institute of Technology.In 1992 he joined Hoechst AG in Frankfurt as Research Scientistworking initially on cell adhesion inhibitors. In 1997he was appointed Research Director in Medicinal Chemistry. As of 1999 he becameresponsible for Discovery Chemistry at the Frankfurt Research Site. Underhis leadership, the team delivered multiple candidates now under clinicalevaluation at various stages. In 2007 he was appointed Associate Vice Presidentin Chemical and Analytical Sciences with responsibility for research groups inFrance, Germany, and the United States. As of 2010 he has assumed responsibilityfor the innovation department within the Diabetes Division with a specialemphasis on disease biology, regenerative medicine, systems biology/bioinformatics,diagnostics/biomarkers, and innovative devices.He is president of the European Federation for Medicinal Chemistry and serveson various Editorial and Scientific Advisory Boards.MCW114
LAB PRESENTATIONThe PharmacoinformaticsResearch GroupUniversity of Viennagerhard f. eckerThe Pharmacoinformatics Research GroupOriginally established as Emerging Field Pharmacoinformaticsat the Faculty of Life Sciences at the University ofVienna, the Emerging Field developed towards a full professorshipof Pharmacoinformatics.The international team, headed by Prof. Dr. Gerhard Ecker,follows a holistic approach, combining multi-dimensionalannotation, structural modeling of biomolecular systems,structure-based drug design, chemometric and in silicochemogenomic methods, statistical modeling and machinelearning approaches, to develop predictive computationalmodels. The experimental validation and optimisation ofthe obtained in silico models by strong links to experimentalgroups is an integral part of these activities. Currently thetargets under investigation include several ABC-transporter(ABCB1, ABCC2, ABCB11, ABCG2), the serotonin anddopamine transporter, the GABA transporters, the hERGpotassium channel, the TRPV1 channel, the GABA Areceptor,and the insulin receptor. On a methodological basis,the group works on development of new, similarity-baseddescriptors and the application of unsupervised neural networksfor hit-identification.Ligand-based Studies on ABC-transportersThe main line of research is along the molecular basisof drug-transporter interaction. This started in 1993with the discovery that the class 1C antiarrhythmic agentpropafenone is able to inhibit the multidrug transporter P-glycoprotein (P-gp, ABCB1). P-gp transports a wide varietyof functionally and structurally diverse cytostatic agentsout of tumor cells, thus preventing accumulation of thesedrugs within the cells. Inhibition of the transport leads toresensitisation of multidrug resistant cells and thus presentsa useful concept for therapy of resistant tumors.Analogous transport systems were also identified in bacteriaand fungi. In a strong collaboration with Peter Chibafrom the Medical University of Vienna we started a leadoptimization program using mainly 2D- and 3D-QSARstudies, which resulted in several tool compounds with potencyin the nanomolar range. Besides standard techniquessuch as Hansch-analysis, Free-Wilson analysis, CoMFA,and GRIND, the group also explores the potential of artificialneural networks, i.e. feedforward backpropagationnetworks and self organizing maps. The latter have alsobeen successfully applied for scaffold hopping and virtualscreening, both for identification of new P-gp inhibitorsand insulin receptor activators, as well as for classificationof hERG channel blockers.P-glycoprotein and related transporters are also strongly influencingADME properties, such as intestinal absorption,blood-brain barrier permeation, and canalicular excretion.Thus, substrates of P-gp and related transporters mightface the risk of poor bioavailability, while inhibitors maylead to drug/drug interactions and drug induced cholestasis.The group is thus also actively engaged in developingclassification models for prediction of P-gp substrates andinhibitors. In order to mimic real life scenarios, where thenumber of inactives by far exceeds the number of actives(100:1 to 1000:1), machine learning methods such as randomforest and support vector machines, both combinedwith cost sensitive bagging, are applied for classification oflarge data sets.MCW115
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