For example, Boolean descriptors do not capture side chain repacking if the backbone atoms of the two residues are close to each other (e.g. The software currently calculates 1875 descriptors (1444 1D, 2D descriptors and 431 3D descriptors) and 12 types of fingerprints (total 16092 bits). It computes 1875 descriptors (1444 1D, 2D descriptors and 431 3D descriptors) and 12 types of fingerprints. Then, the expert-crafted descriptors and fingerprints were computed to develop the descriptor-based models. PaDEL-Descriptor Description. The software currently calculates 797 descriptors (663 1D, 2D descriptors, and 134 3D descriptors) and 10 types of fingerprints. QM Descriptors: It generates a series of jobs and harvests molecular (including Dipole Moment, HOMO/LUMO, isodensity surface contributions, Internal energy, energy components, enthalpy, entropy and Gibbs free energy contributions) and atomic descriptors (including charges, Fukui indices, electrostatic potential, NMR shielding, spin densities). PaDEL-Descriptor calculates molecular descriptors and fingerprints. These descriptors and fingerprints are calculated mainly using The Chemistry Development Kit. To comprehensively represent molecular structures, 206 MOE 1-D and 2-D descriptors and two sets of fingerprints, including 881 PubChem fingerprints (PubchemFP) and 307 substructure fingerprints (SubFP), were used. A software to calculate molecular descriptors and fingerprints. o MBI Emphasis Year on Mathematical Molecular Biosciences Fall 2015, MBI, Columbus, August 16-December 31, 2015. o Mathematics of Biological Charge Transport: Molecular and Beyond, IMA, University of Minnesota, July 20-24, 2015. o Workshop on Persistent Homology for Biosciences, East Lansing, October 18, 2014. PaDEL-Descriptor is a software for calculating molecular descriptors and fingerprints.
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