A workshop organised by Rod Hubbard will be run on the afternoon of Sunday 9th October. This will provide an introduction to (or a refresher in) the established methods of FBLD - to include fragment library design, finding fragments that bind and strategies for using fragments to generate hits
It is anticipated the workshop will start at 13:00 and last for 3 hours with a refreshment break. Confirmed tutors are Dan Erlanson of Carmot Therapeutics and Ben Davis of Vernalis; other contributors may be announced in due course.
An additional fee of $75 per attendees is required to cover cost of room hire and refreshments. You can register for the workshop at the time of registration or return to add this option later.
Three vendors will be running workshops on the afternoon of Sunday 9th October from 16:00 to 18:00. There is no charge for these workshops. They will finish before the opening reception.
The session will start with all three giving a 5 minute pitch outlining what their session will consist of. You can then decide which of the vendors you want to follow to a separate room for an in-depth session on their offerings.
Two software and one chemical supplier have signed up for this - Chemical Computing Group, BioSolveIT and Enamine. Abstracts of their sessions will be available here from late August.
BioSolveITTitle: Simplifying the drug design process for computational and medicinal chemists alike
This workshop will address aspects of modern hit-to-lead and lead optimization. The software SeeSAR will be show-cased for use cases such as: exploring the active site of a protein with a cocrystallised ligand, reacting to warning signs that the crystal structure might be sub optimal for lead optimization, exchanging/adding or subtracting atoms on a molecule to improve binding affinity, optimizing a molecule to improve ADME properties, core replacement for patent evasion, suggesting molecules for synthesis. The use cases will be explained on a few scenarios involving Thrombin, Brutons Tyrosine Kinase, Endothiapepsin.
Chemical Computing GroupTitle: Advanced Structure-Based Design
Abstract: The course describes advanced SBDD workflows in drug discovery projects and encompasses a range of topics from phamacophore query generation to protein-ligand interaction fingerprints. More specifically, the course will cover the application of pharmacophores in the context of protein-ligand docking, scaffold replacement and R-group screening. A method for querying a 3D project database will also be presented along with the generation and analysis of protein- ligand interaction fingerprints (PLIF).
EnamineTitle: From Advanced Building-Blocks to Advanced Fragments
Abstract: After 25 years of stable growth Enamine has become the leading manufacturer and supplier of Building Blocks. The majority of our in-stock collection is made up of advanced small molecules (more than 15 heavy atoms) specially designed for Drug Discovery. Based on our collection we designed and synthesized our own set of unique fragments which adhere to the latest trends in Fragment Based Drug Discovery (FBDD), e.g. strict physical chemical and structural properties, 3D-shape, Fsp3-enrichment, etc. Enamine Fragments also possess diverse advanced chempotypes and moieties that open up new opportunities for FBDD. The presentation will provide a detailed survey of our library design principles, physical chemical profile and other features of Enamine Fragments. Special attention will be paid to advantages of Enamine Fragments in hit validation/expansion and rapid follow-up using both our stock fragments (more than 50 K compounds) and tangible, synthetically accessible fragments we can make in 4-6 weeks (more than 2.5 M structures).