May 2020 newsletter
Flare™ V4 release: Smarter and faster FEP calculations, new and improved force fields, improved Dynamics analysis tools Join Giovanna Tedesco, ...
In a departure from the usual Cresset User Group Meeting format, the coronavirus pandemic forced us to hold a condensed version of the meeting online. We were overwhelmed with the response, so thank you to everyone who attended the webinar. Download presentations delivered during the meeting.
The recent paper by Dave Evans and Matthew Baumgartner 'Side chain virtual screening of matched molecular pairs: a PDB-wide and ChEMBL-wide analysis' J Comput Aided Mol Des (2020) is a fascinating new take on evaluating methods for finding bioisosteres. Mark Mackey reviews the paper which demonstrates that Spark outperformed (by quite a large margin) all of the other methods tested.
A lively academic environment is an amazing source of new scientific ideas, algorithms and computational methods. As such Cresset offers a range of ligand-based and structure-based computational chemistry solutions for academics with flexible licensing options to suit your needs.
Everyone seems to be talking about FEP. What is it, what are the challenges in the application of FEP to your drug discovery projects, and what is the business case for outsourcing?
Cresset Discovery Services and InoCardia, provider of cardiac safety testing models, announce a one year collaboration to develop improved computational methods for cardiac safety assessment. The collaboration builds on a successful 2019 proof of concept project. In this new phase Cresset Discovery Services and their project partners will utilise ligand-based similarity methods in Forge™, docking and Electrostatic Complementarity™ in Flare™ and chemical space analysis to model key biological modes of action. The models will be used to predict biological response.
Medicinal and synthetic chemists, and discovery program managers, on small molecule chemistry teams have to align many aspects of the molecule design process. Design, review, prioritization, resource allocation and scheduling are all separate parts of a complex process that can lead to productivity bottlenecks and slow the whole team down. Torx™ removes these bottlenecks by reimagining the end-to-end process to find a more team-friendly, productivity-centric approach.