February newsletter 2016

Using Forge and FieldTemplater to derive a model of the bioactive conformation for the biological target of interest

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.


PERK-AA_model

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

See how to change the colors of field points, copy high resolution images to a poster and more in these latest web clips. If there is a specific web clip you would like to see let us know.


As you move from full 3D interaction potentials to 2D correlograms to 1D fingerprints comparisons get faster but you lose information

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.
 


Activity Cliff analysis

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.
 
 


3D Similarity-based clustering workflow

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.

Find out more and register free


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.

Find out more and register free