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Metadata

Name
Descriptors Database
Repository
ZENODO
Identifier
doi:10.5281/zenodo.4893529
Description
The following table provides the whole descriptors database.

We are using a pool of 135 natural compounds molecules.&nbsp; 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/).&nbsp;

&nbsp; 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)


&nbsp;
Data or Study Types
multiple
Source Organization
Unknown
Access Conditions
available
Year
2021
Access Hyperlink
https://doi.org/10.5281/zenodo.4893529

Distributions