Descriptors Database
收藏NIAID Data Ecosystem2026-03-12 收录
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https://zenodo.org/record/4893528
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资源简介：
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)
创建时间：
2021-08-25
