Heptares Therapeutics discuss latest developments in GPCR structures and industry insights encompassing drug design.
In preparation for upcoming 15th Annual Advances and Progress in Drug Design Conference, SMi Group is conducting a series of short interviews/Q&A sessions with leading industry experts. A new interview released with Ben Tehan, Principle Computational Chemist, Heptares Therapeutics about latest developments in GPCR structures and industry insights.
SMi: What are some of the challenges encountered with molecular docking with respect to targeting protein-protein interactions and drug interactions, particularly on definable binding sites?
B.T.: "In addition to the issues with protein flexibility, one of the biggest issues we see within the G protein-coupled receptor field is the role of water in ligand binding. We have written extensively on this (TIPs 2012, 33, 249-260; JCIM 2013, 53, 700-713; In Silico Pharmacology 2013, 1, 23-35), and have numerous unpublished in-house examples where water is making or breaking ligand binding in ways, just years ago, we could not have envisaged".
Please visit www.drug-design.co.uk/mnt to see the full interview.
Ben Tehan will host on day two of the conference on a session entitled: "Water Mapping on Drug Design." It will cover topics such as: Computational analyses of water; drugability implications; probing drug-binding pathways and deductig rank-order of binding affinities.
The 15th annual Advances and Progress in Drug Design conference (15-16 February 2016, London, UK) will focus on enabling biophysical tools and highlight key advancements in protein-based drug discovery, with new areas of discussion including: Small molecules in drug design - A look at novel inhibitors and favourable protein-fragment interactions.
Talks on strategic designs of compound libraries and data mining techniques will examine IMI Open PHACTS project as well as fragment deconstruction approaches and the result of halogen-mediated interactions.
Key speakers and experts include:
- Gregg Seigal, Chief Executive Officer, ZoBio
- Tove Sjögren, Associate Director, AstraZeneca
- Herman van Vlijmen, Senior Director, Janssen
- Gianni Chessari, Director, Astex Pharmaceuticals
- Armin Ruf, Section Head, Biostructure, Roche
- Hans Matter, Senior Scientist, Sanofi-Aventis
- Jordi Munoz Muriedas, Investigator, GSK
- Manuel Francisco Molina-Martin, Research Scientist, Eli Lilly, and many more
Plus, two interactive half-day post-conference workshops will be presented by Barcelona University: A fresh view on molecular recognition: the dynamic perspective; and C4X Discovery: Analysis and Application of Ligand Conformation in Drug Design.
Confirmed Sponsors for 2016: Chemical Computing Group, Openeye Scientific Software, NanoTemper Technologies
Those who are interested in attending are advised to register before 30th November to secure the place at the conference and save £200.
For the full event agenda/ to register please visit: www.drug-design.co.uk/mnt