July news from Cresset

Investigating Compound Collection Diversity using Fields

Does the assesment of compound collections using 3D metrics add value over traditional 2D approaches? What happens if you cluster compounds based on their 3D electrostatic and shape properties? See our inital answers …

Delivering High Quality Library Design

Dr. Martin Slater, Director of Consulting reviews the types of library design and presents a case study illustrating a typical knowledge based design approach. Read article …

Final Call for Activity Miner Beta Testers

As featured last month, ‘Activity Miner’ is a new module that will be released in the next versions of Torch and Forge. This has been created to help you rapidly interrogate and decipher the SAR of your project. Take a look at what’s coming and register for our beta test program. Read article …

New Ideas to Suggest New Chemistry or to Overcome Existing Patents

The newly released second edition of Protein-Ligand Interactions: Methods and Applications provides a complete introduction to common and emerging procedures for characterizing the interactions of individual proteins. Chapter 18 gives extensive worked examples using Cresset’s Forge, Torch and Spark software. Read more …

Presentations from Field Based Chemistry Europe

If you missed our European user group meeting last month you can see the available presentations here …

• Application of Forge and Spark to develop new drug candidates from lead compounds derived from network pharmacology models
• Conformational sampling tools
• Upcoming features and future horizons
• The trend to outsource computational chemistry
• Kinetics versus thermodynamics – insight into protein function