January 2022 newsletter
A roundup of computational chemistry news from Cresset in December.
Rob Scoffin rounds up the significant developments for Cresset throughout 2015. We wish you all a peaceful holiday season and every success for 2016.
Docking is known to have issues when working on fragment-sized molecules, but what about ligand-based approaches? In this case study Tim Cheeseright uses different virtual screening methods in Blaze to explore the performance of field and shape-based approaches on a fragment discovery project, comparing and contrasting the results from each.
An important question in 3D virtual screening is how to account for conformational flexibility. A recently published paper has concluded that even a very fast and inaccurate conformational search is adequate for this purpose. This runs counter to our experience, so Mark Mackey takes an in-depth look at the question and comes up with some surprising conclusions.
The latest edition of Innovations in Pharmaceutical Technology (IPT) includes the article Sky’s the Limit by Tim Cheeseright and Katriona Scoffin outlining the key benefits of the cloud for computational chemistry.