October 2021 newsletter

Prioritize the best molecules in drug discovery
using Spark™ and Flare™ FEP

In this case study, we investigate the ability of a workflow combining Spark and Flare FEP to identify the best small molecules for drug discovery projects. Spark explores the wide chemical space to select the most promising R-groups, before Flare FEP is used to triage the results down to a handful of potentials with accurately predicted binding affinities.

Quantitative structure activity relationships 
in Flare: Field QSAR

Learn how to build Field QSAR models in Flare to provide a global view of your SAR data. A robust model can be used to predict the activity for new molecule designs and aid the prioritization of synthesis.

Using Blaze™ to run field-based virtual 
screens in Flare

Learn how to run a Blaze 3D virtual screening experiment from the Flare GUI, to probe databases of millions of molecules and identify compounds with similar field point patterns.

Upcoming webinars • November and December

• 9^th or 10^th November: Why do FEP yourself? The business case for outsourcing FEP calculations
• 16^th or 17^th November: Exploit water interactions in your ligand design: Using GIST to analyze water stability in the binding pocket
• 8^th December: Inspire your next round of molecule design through insightful analysis

Improving productivity in discovery research: Workflow management

In his recent International Pharmaceutical Industry article, Torx Software CEO, Tim Cheeseright, explores the advantages of using a centralized platform to connect all team members and outsourced partners. He discusses the technical requirements needed to capture complex scientific data and integrate with internal systems to allow scientists to manage their workflows effectively.