Presentations from Field Based Chemistry Europe 2013

Following the review of Field Based Chemistry Europe 2013, please find below a selection of presentations made available with the kind permission of the presenters. Click the presentation title to view.

Application of Forge and Spark to develop new drug candidates from lead compounds derived from network pharmacology models
Ben Allen of e-Therapeutics described how network pharmacology can help to identify drugs when nothing is known about their binding. His presentation explained how they use networks to identify the protein footprint of compounds. They use the Cresset tools Spark and Forge for structural ligand-based bioisostere identification.

Conformational sampling tools
María José Ojeda Montes of Universitat Rovira i Virgili described a methodology they have been developing to explore the conformational space around leads. They found that the acceptable reliability for finding the bioactive pose decreased as the number of rotatable bonds increased above seven. They hope in future to generate a database of pre-generated conformations of small molecules with less than seven rotatable bonds, which includes 70% of the small molecules of the Zinc database.

Upcoming features and future horizons
Dr Mark Mackey, Cresset’s CSO described new features, current work and topics that Cresset are looking at for the future.

The trend to outsource computational chemistry
Dr Martin Slater, Cresset’s Director of Consulting outlined the increasing fragmentation of the pharmaceutical industry and the decrease in R&D spend that have contributed to the increase in outsourcing of all aspects of drug discovery, including computational chemistry. He described a recent consulting project for Mission Therapeutics to produce a small compound library. Further reading: The trend to outsource computational chemistry; Cresset services.

Kinetics versus thermodynamics – insight into protein function
Dr Andy Vinter, Cresset’s founder and Chairman described the difference between the active β2AR/”G” vs the inactive β2AR. He explained how studying the difference between the very similar active agonist and the inactive antagonist will reveal a lot of information and will be a useful test of the XED force field.