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PickR™ V1.0: A new solution for selection of diverse R-groups for library design and better intellectual property

Cambridge, UK – 4 June 2019 – Cresset, innovative provider of outstanding software for molecule discovery and design, announces the release of PickR™ V1.0. PickR is a new solution that enables computational chemists to cluster and select reagents for inclusion in hit-finding and hit-to-lead libraries, generating better intellectual property.
 
“Unlike existing methods, PickR uses 3D electrostatic and shape properties to select diverse reagents,” says Dr Tim Cheeseright, Director of Products at Cresset. “Using PickR gives results that includes both expected and unexpected relationships including those that are poorly described using traditional methods. 3D properties are particularly useful when comparing small highly functionalized rings which form many of the common reagents in modern library design.”

 “This command line application is both powerful and easy to use and generates logical associations between molecules that fit well with the expectations of both medicinal and computational chemists,” continued Dr Cheeseright.

PickR is available for evaluation upon request.

Medoids of the largest 10 clusters from running PickR on 5,500 boronic acids

Medoids of the largest 10 clusters from running PickR on 5,500 boronic acids. Positive interaction potential: Red; Negative potential: Blue.

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