Thursday, 29 September 201609:00 | Morning Coffee, Breakfast Pastries and Materials Pick-up | 09:45 |  | Keynote Presentation The Current Landscape of In Silico Drug Discovery
Shahar Keinan, Chief Scientific Officer, Cloud Pharmaceuticals, United States of America
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| 10:30 | Coffee Break and Discussions | 11:00 |  | Keynote Presentation Rational Bioavailability Design: Global Sensitivity Analysis of Physiologically-Based Pharmacokinetics (GSA of PBPK)
Eric Martin, Director, Computational Chemistry, Novartis, United States of America
Medicinal chemists are eager for guidance on how to improve bioavailability (%F) for their compound series. From simple rules of thumb they can suggest over a dozen compound properties to adjust: solubility, logP, logD, Peff, CLint, PPB, RBP, MW, efflux, PSA, flexibility,pKa1, pKa2, pKb1, etc. Since the difficulty of multi-parameter optimization grows exponentially with the number of variables, efficient %F optimization requires identifying the 2 or 3 most influential properties for their specific medchem series. These very properties are also the principal inputs to physiologically-based pharmacokinetics (PBPK) models, which simulate the movement of a drug through an animal. Usually, PBPK simulations are carefully tuned for a few advanced drug candidates, using a combination of in vitro, in vivo and calculated inputs, to estimate human doses for clinical trials, or to prioritize compounds for expensive animal studies. In this work, GastroPlus PBPK models are instead customized for entire medchem series based on 15 to 20 rat PK studies. The key innovation was building a local QSAR for effective intrinsic clearance. All inputs are subsequently computed from structure alone, so the models can be applied to candidate molecules in advance of synthesis. |
| 11:45 | Comparative Business Models for In Silico Drug Discovery
Ed Addison, CEO, Cloud Pharmaceuticals, Inc., United States of America
In Silico drug discovery is a young field only now showing seriously good results. Various business models have been applied – software licensing, drug discovery collaborations, pure services models, development of drugs for later license or full development, re-purposing of existing drugs. This panel will explore the trends, the intellectual property issues, the pros and cons of each model, and the receptivity of big pharma. The use of an asset-based LLC to hold, fund and share development of new drugs will be explored due to its explosive popularity. | 12:30 | Lunch and Discussions | 14:00 |  Technology Spotlight:
Exploring Local vs Global Models of SAR with Activity Atlas and Activity Miner
Rae Lawrence, Technical Sales, Cresset
The hundreds, if not thousands, of compounds prepared in lead
optimization programs hold a wealth of information on potency,
selectivity and ADMET properties, however, in many cases exploring the
SAR information can prove daunting. To this end, we have recently
presented two methods of navigating SAR landscapes using 3D activity
cliff analyses.
| 14:45 |  Technology Spotlight:
Collaborative Drug Discovery: An in silico Step Forward
Nigel Beeley, Advocate, Collaborative Drug Discovery (CDD)
CDD software packages provide fully integrated data management tools to the practicing bench scientist in a user friendly and cost effective way to enable new avenues in drug discovery. Cloud based storage systems provide both security and simplify collaborative access between partners over distance. This will be illustrated with real examples from biology and medicinal chemistry.
| 15:30 | Coffee Break | 16:30 | Starting Small and Staying Small: A Guiding Principle for Fragment Library Design and Fragment Optimization for Drug-like Properties
Vicki Nienaber, CSO, Zenobia Therapeutics, Inc., United States of America
“It can scarcely be denied that the supreme goal of all theory is to make the irreducible basic elements as simple and as few as possible without having to surrender the adequate representation of a single datum of experience,” later simplified to “Everything should be made as simple as possible but not one bit simpler.” ---- Albert Einstein
This is a guiding principle in science and easily applied to the field of fragment-based lead discovery. Since its inception in the mid-1990 by Abbott laboratory scientists, it has grown into an accepted world-wide method of drug discovery. The number of metrics has grown, as have the number of approaches, and library molecular weights, sizes and shapes. At Zenobia Therapeutics and our products division, Zenobia Fragments, we have taken a step back and sought to distill FBLD down its basic scientific principles and guidelines. We will discuss our library design process and criteria, screening strategy including number of compounds screened and approach to optimization where a specific, bioavailable and efficacious LRRK2 inhibitor was identified with synthesis of less than 50 compounds. | 17:15 | Discussions and Engagement with Delegates from the Diagnostics Co-Located Conference. Challenges and Opportunities in Drug Discovery and Diagnostics Development in the Pharmaceutical and Biotechnology Industry | 18:30 | Networking Reception with Beer and Wine |
Friday, 30 September 2016
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Add to Calendar ▼2016-09-29 00:00:002016-09-30 00:00:00Europe/LondonIn Silico Drug Discovery and Predictive Toxicology 2016In Silico Drug Discovery and Predictive Toxicology 2016 in San Diego, California, USASan Diego, California, USASELECTBIOenquiries@selectbiosciences.com
