In 2012, 26 of the 39 new therapeutic products approved by the FDA, two thirds of the total, were small molecule drugs indicating that medicinal chemistry is still the forefront of drug discovery R&D. Despite this, drug discovery chemistry is a multi-tiered problem: from identifying a therapeutic MOA, to making unique and defensible chemistry, to SAR and pharmacophore modeling, to understanding pharmacokinetic properties, bioavailability and safety. Each aspect builds on the rest because it is not just about making a unique and therapeutically active compound; it is also about being able to deliver it effectively and safely within patients. The following presentations highlight various aspects of how ChemAxon’s products and tools can be used in drug discovery chemistry; from reaction mapping, property calculation, structure filtering and virtual screening to metabolite prediction, chemistry text analytics and knowledge management and as well as our recent advances in biomolecular structure management.

1. ChemAxon Science
Douglas Drake

2. New Drug Approvals Hit 16-Year High In 2012*
The good news for all you chemists
In 2012: 26 of 39 new therapeutics approved by FDA were small molecule drugs
The ongoing challenge
Regardless, drug discovery research is under extreme price pressure, resulting in:
• R & D organizations and companies becoming smaller, if not virtual
• Increasingly more R & D being done by academic labs or CROs
• Increased reliance on in silico techniques to direct wet lab work
• Strong interest and focus on data mining and text analytic tools to capture and
highlight important data and relationships in public and internal sources
*New Drug Approvals Hit 16-Year High In 2012, C&EN Feb 4, 2013

3. • Open Innovation with Plexus
• In silico technologies with Reactor and
Disco
• Predictive Informatics with Metabolizer
• Knowledge Management with D2S/
D2DB, Naming
ChemAxon has technologies to meet these
challenges

4. Let’s be part of the solution, not part of the problem

5. Agenda
• 11:20 am
• ChemAxon Science
Douglas Drake (ChemAxon)
• 11:30 am
• Reaction Library Design
Anna Tomin (ChemAxon)
• 11:40 am
• Recent Successful Discovery Strategies: a Cheminformatist’s Perspective
Miklós Szabó, Tímea Polgár (ChemAxon)
• 12:00 pm
• Prediction of Xenobiotic Metabolism
György Pirok (ChemAxon)
• 12:15 pm
• What’s New with Naming
Daniel Bonniot, David Deng (ChemAxon)
• 12:35 pm
• LUNCH and EXHIBITION continues
• 1:35 pm
• The Next Generation of Maximum Common Substructure Search at ChemAxon
Péter Englert, Péter Kovács (ChemAxon)
• 1:50 pm
• Conformation search via cool dynamics
Ödön Farkas (Eötvös Loránd University)
• 3:30 pm
• Biologics at ChemAxon: From Old Powerhouses to Novel Tools
Roland Knispel (ChemAxon)