Biological and Medicinal Chemistry

The Brazilian Compound Library (BraCoLi) Database: A Brazilian Repository of Chemical and Biological Information for Drug Design

Abstract

The Brazilian Compound Library (BraCoLi) is a novel open access and manually curated electronic library of compounds developed by Brazilian research groups to support further computer-aided drug design works. Herein, the first version of the database is described comprising 1,176 compounds. Also, the chemical diversity and drug-like profiles of BraCoLi were defined to analyze its chemical space. A significant amount of the compounds fitted Lipinski and Veber’s rules, alongside other drug-likeness properties. A comparison using principal component analysis showed that BraCoLi is similar to other databases (FDA-approved drugs and NuBBEDB) regarding structural and physicochemical patterns. Furthermore, a scaffold analysis showed that BraCoLi presents several privileged chemical skeletons with great diversity. Despite the similar distribution in the structural and physicochemical spaces, similarity analysis indicated that compounds present in the BraCoLi are generally different from the two other databases showing an interesting innovative aspect, which is a desirable feature for novel drug design purposes.

Version notes

This version of the manuscript was updated according to peer reviewers' suggestions after sending to the Journal of Chemical Information and Modeling. Unfortunately, the manuscript was rejected but we implemented new analyzes as requested.

Content

Thumbnail image of verissimo_santosjr_manuscript_2021_v2.pdf

Supplementary material

Thumbnail image of BraCoLi_v1_databse.xlsx
BraCoLi v1 databse
Excel file containing ID, SMILES, properties, and references of compounds.
Thumbnail image of BraCoLi_v1_supplementary.pdf
BraCoLi v1 supplementary
PDF file containing 2D structures and references of compounds.
Thumbnail image of BraCoLi_v1.txt
BraCoLi v1
Database mol2 file.
Thumbnail image of BraCoLi_v1.txt
BraCoLi v1
Database sdf file.