Select electrostatically diverse monomers for high quality libraries and better intellectual property

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Find the hidden relationships in your R-groups to get improved diversity in your combinatorial libraries with an enhanced screening hit rate

Unlike other methods, PickR uses 3D electrostatic and shape properties to describe the molecular similarity between monomers, providing a more meaningful chemical space in which to design your hit finding libraries. Developed in collaboration with our customers, PickR has established an excellent reputation with medicinal and synthetic chemists for maximizing chemical diversity in libraries.

This command line application uses a combination of Cresset binaries (license required) and RDKit, which is included.

Computational chemists and cheminformatics users can

  • Select and prioritize compounds to include in a reagent library based on their 3D diversity in terms of field and shape
  • Compare every reagent against every other and calculates their electrostatic and shape similarity
  • Generate a matrix of similarity values
  • Easily expand existing libraries with additional reagents
  • Cluster results automatically or manually using an external tool
  • See clusters in 2D and 3D

Features include

  • Flexible command line interface
  • Run locally or distribute jobs to a cluster
  • Integrates with common cluster queuing systems
  • Automated multi-stage calculation
  • Works with 2D reagent list in SDF and SMILES format using Cresset XedeX conformations
  • Works with explicit 3D conformations

Command line application

This command line application uses a combination of Cresset binaries (license required) and RDKit, which is included

Evaluate PickR

Try PickR on your project

Request an evaluation