Descriptors Database

The following table provides the whole descriptors database. We are using a pool of 135 natural compounds molecules.  For the aims of obtaining the partitioning procedure and classification, the sets of descriptors (presented in the upload file i.e., drug-like indices, molecular properties, and pharmacophore descriptors) were calculated by the AlvaDesc v. two software (https://www.alvascience.com/alvadesc/).    The pool of molecular descriptors was extended with a Pharmacophore descriptor block, which includes two different types of descriptors: CATS2D descriptors and SHED descriptors. A novel set of molecular descriptors called SHED (Shannon Entropy Descriptors) is presented. SHED is derived from the distributions of potential pharmacophore points (PPP) in the molecular structure; then, the Shannon entropy is applied to quantify the variability in a feature-pair distribution. The CATS 2D (Chemically Advanced Template Search) descriptors are a particular case of autocorrelation descriptors. In these atom-type autocorrelation descriptors, the atom-type definition is related to the concept of potential pharmacophore points (PPP). CATS2D descriptors have been widely used for similarity searches. Grants: European Commission: EOSCsecretariat.eu - EOSCsecretariat.eu (831644)