CPSA Descriptors for 20 Amino Acids calculated by Discovery Studio

This dataset includes the CPSA descriptors of the 20 amino acids calculated by Discovery Studio (version 2.5) used for scales extraction in this package.

Details

All amino acid molecules had also been optimized with MOE 2011.10 (semiempirical AM1) before calculating these CPSA descriptors. The SDF file containing the information of the optimized amino acid molecules is included in this package. See OptAA3d for more information.

Examples

data(AACPSA)