Outsourcing pre-clinical discovery from start-ups and medium sized pharma: The same science with different requirements
Martin Quibell, a provider of outsourced discovery science, gives his view from the field of contract outsourcing for pre-clincal discovery.
Simple chemical changes are rarely simple
Understanding SAR in hit-to-lead and lead optimization is easier if we only make small changes. However, even small changes can have multiple knock on effects which are revealed by looking in electrostatic and shape spaces. Tim Cheeseright explains how.
Tips and tricks
Pros and cons of alignment independent descriptors
Many groups have tried to develop alignment-free 3D descriptors of molecules, and we are no exception. In this blog post, Mark Mackey details the difficulties inherent in this approach and why we still rely on alignment to compute our similarity values.
Understanding SAR of circadian rhythm modulators
Anupriya Kumar from Nagoya University, Japan, summarizes a recent publication which cites how Cresset software was used to understand SAR of circatian rhythm modulators.
Cresset’s innovative clustering method used to assess 3D similarity of 1.5 million BioBlocks structures
A recent press release announces how the development of an innovative clustering method made it possible to assess 3D similarity across BioBlocks’ virtual database of over 1.5 million fragments. This work enabled BioBlocks to design new fragment libraries with maximal coverage of 3D chemical space.
User Group Meeting: North America | 1 June, Cambridge, MA, USA
Morning: Presentations from: Eli Lilly, Broad Institute and Cresset.
Afternoon: Software tips and tricks.
User Group Meeting: Europe | 16-17 June, Cambridge, UK
16 June: Presentations from Boehringer Ingelheim, Eli Lilly, GSK, Novartis, University of Hertfordshire and Cresset.
17 June: Choose from an array of workshops for computational, medicinal and synthetic chemists.