BEGIN:VCALENDAR VERSION:2.0 PRODID:-//Talks.cam//talks.cam.ac.uk// X-WR-CALNAME:Talks.cam BEGIN:VEVENT SUMMARY:"\;Sense and Non-Sense in Drug Discovery"\; - Professor Tu dor Oprea\, University of New Mexico School of Medicine DTSTART:20090422T130000Z DTEND:20090422T140000Z UID:TALK17737@talks.cam.ac.uk CONTACT:Susan Begg DESCRIPTION:Abstract. Drug discovery relies on our ability to mine the che mical and biological data in an integrated manner. From the initial choice of chemical descriptors to the similarity coefficient itself\, each user- and software- made decision will modify the perception of chemical simila rity and influence the results of chemical space exploration. Such decisio ns will alter even the meaning of “similar”\, leading to counter-intui tive neighbors. This effort is further complicated by the existence of che mical and target affinity cliffs\, which is also noted in the area of mark eted drugs. Indeed\, similar molecules may have a different activity profi le for the same array of properties\, leading to a different clinical prof ile. Minor changes are sometimes responsible for the difference between “launched” and “withdrawn”. The “Black Swan”\, a metaphor for the impact of the highly improbable\, appears to be an inherent quality of the drug discovery enterprise. Predictions are based on the past\, and ca n not substitute for proper design and use of experiments. Systems chemica l biology may alleviate some of the inherent limitations related to predic tion\, by better integrating available experimental data.\nKeywords. Ceriv astatin\, chemical space navigation\, data mining\, drug discovery\, predi ctivity\, similarity\, systems chemical biology LOCATION:Unilever Lecture Theatre\, Unilever Centre for Molecular Informat ics\, Department of Chemist END:VEVENT END:VCALENDAR