August 2016 newsletter

The synergistic relationship between Forge and Spark

Rae Lawrence presents an exercise in in silicio medicinal chemistry. In this case study she combines Forge’s Activity Atlas models with Spark’s ability to suggest novel, synthetically accessible modifications for your lead structure to explore possible moves from a range of CDK2 inhibitors.

Understanding torsions in Spark 10.4

Spark is the most advanced and complex bioisostere finding tool available today. Mark Mackey explains how adding the Torsion Library to Spark makes the results even more robust and useful, allowing you to see at a glance what the known experimental conformational preferences of small molecules say about the conformer quality in your Spark results.

GUI tips and tricks

• Using the radial plot to summarize many parameters into a single score
• Turn off individual sets of field points to simplify your view and make more informative pictures
• Using roles to divide and conquer your molecules

See more tips and tricks.

What rings do medicinal chemists use, and why?

In the poster, What rings do medicinal chemists use, and why?, presented at ACS Philadelphia last week, Mark Mackey explains how a full data set is an invaluable aid to the medicinal chemist looking to understand the properties of their lead molecule and the opportunities for variation of its core.

A new breed of CRO

Cresset Discovery Services is a new breed of CRO. This is evident in two core principles that guide our work. Firstly, we believe that computational chemistry tools provide intelligent short cuts, enabling us to select the ‘20% of compounds that count’. Secondly, through our in silico expertise we create synergy with partners who are experts in their own field.

Upcoming events

• September 19, Bangalore, India, Symposia on Innovative Software for the Discovery and Design of Novel Compounds
• September 21, Pune, India, Symposia on Innovative Software for the Discovery and Design of Novel Compounds
• 29 September, Webinar, Using Cresset’s electrostatics to inform 3D molecular design in Torch

See these events, and more.