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.