Descriptors for amino acids using MolSurf parametrization
Ulf Norinder, Peter J. Svensson · Journal of Computational Chemistry · 1998
This work describes a new set of amino acid descriptors based on ab initio quantum mechanical calculations and MolSurf technology. These descriptors have been applied to two dipeptide data sets using partial least squares as the statistical engine. Statistically significant models for both data sets have been developed. The results from the derived peptide QSAR models are easy to interpret in terms of the theoretically computed MolSurf parameters of physicochemical nature. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 51–59, 1998