KRAKENX: software for the generation of alignment-independent 3D descriptors

Vishwesh Venkatraman; Bjørn Kåre Alsberg

doi:10.1007/s00894-016-2957-5

KRAKENX: software for the generation of alignment-independent 3D descriptors

J Mol Model. 2016 Apr;22(4):93. doi: 10.1007/s00894-016-2957-5. Epub 2016 Mar 29.

Authors

Vishwesh Venkatraman¹, Bjørn Kåre Alsberg²

Affiliations

¹ Department of Chemistry, Norwegian University of Science and Technology (NTNU), 7491, Trondheim, Norway.
² Department of Chemistry, Norwegian University of Science and Technology (NTNU), 7491, Trondheim, Norway. alsberg@ntnu.no.

PMID: 27023785
DOI: 10.1007/s00894-016-2957-5

Abstract

The KRAKENX software calculates a large variety of molecular descriptors based on quantum chemistry computations. The program supports over 2000 three-dimensional descriptors that are calculated from the output of different quantum chemistry packages. The current implementation supports semi-empirical MOPAC-based computations and primarily focuses on orientation-independent descriptors that have been discussed in the literature. The descriptor performance has been exemplified using a number of large and diverse datasets and can be seen to produce parsimonious linear models. The software can be run on multiple platforms and is available to academics free of charge.

Keywords: Alignment independence; MOPAC; Molecular descriptors; QSAR/QSPR; Semi-empirical.

Publication types

Research Support, Non-U.S. Gov't