Drug Molecular Descriptors

(Drug Mol. Descrip.)

This dataset contains drug molecular descriptors generated using Dragon 7.0 and Mordred software packages.

• One file provides the molecular descriptors for the drugs generated using Dragon 7.0 software package, which calculates 5,270 molecular descriptors. They include the simplest atom types, functional groups and fragment counts, topological and geometrical descriptors, three-dimensional descriptors, but also several properties estimation (such as logP) and drug-like and lead-like alerts (such as the Lipinski’s alert). The Dragon 7.0 software package also generates path-based fingerprints (PFP) and extended connectivity fingerprints (ECFP) for drugs.
• The other file provides the molecular descriptors for the drugs generated using Mordred software package, which calculates 1,826 molecular descriptors.

For more information, refer to the GitHub Repository (https://github.com/CBIIT/NCI-DOE-Collab-Pilot1-Learning-Curve).