September 2020 newsletter

An introduction to Python Extensions in Flare™

Learn how to access additional functionality in our structure-based design platform, Flare, using its Python API. Flare Extensions are available for free download from the GitLab repository. These allow users to benefit from analysis tools such as the Ramachandran plot feature and simplified workflows including single-click preparation, alignment and superposition of loaded proteins.

Lead-like libraries from 3D-fragments

Liverpool ChiroChem contracted Cresset Discovery Services to analyze and select an optimal set of scaffolds and reagents in order to build a virtual library of readily accessible product molecules. Find out how we used PickR™ in a proof-of-concept for their 3D-fragments project.

DMTA cycle efficiency: A universal challenge in drug discovery

Irrespective of company size or therapeutic area, all small molecule discovery teams must repeat the Design-Make-Test-Analyze cycle to optimize their identified hits towards clinical candidates. Torx™ can be integrated into any drug discovery workflow to capture all information throughout the DMTA cycle, inspire collaborative working and drive productivity.

Webinar • October 21st
Escape prior art: Find accessible new chemical matter for your project

We will demonstrate how Spark™, our bioisostere replacement tool, generates novel chemical diversity for your project, escaping the boundaries of in-house or published prior art. You will learn how to use Spark to rapidly generate ideas for novel molecule cores and chemical series by means of scaffold hopping and fragment growing experiments, and see a sneak peek into the ‘docking in Spark’ functionality of the upcoming new release of the software. Book your place on this webinar and see other webinars in this series.

Data-driven estimation of optimally-designed perturbation networks in relative alchemical free energy calculations

Presented by Jenke Scheen, University of Edinburgh, at the 3rd RSC-BMCS/RSC-CICAG Artificial Intelligence in Chemistry Conference, this poster demonstrates that a training set of >40,000 FEP calculations allows fitting of perturbation difficulties using a variety of descriptors.

4am Software Pty Ltd. appointed as distributor of Cresset computational solutions for drug discovery

4am Software Pty Ltd. has been appointed as distributor of Cresset computational solutions for small molecule discovery in Australia and New Zealand. The agreement will provide researchers in these territories with improved access to Cresset’s range of desktop and web-based solutions, developed to optimize and accelerate drug discovery processes.