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

16 July 2021, Version 2

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.

Keywords

drug design
database
chemical library
medicinal chemistry
cheminformatics

Supplementary materials

Title
Description
Actions
Title
BraCoLi v1 databse
Description
Excel file containing ID, SMILES, properties, and references of compounds.
Actions
Title
BraCoLi v1 supplementary
Description
PDF file containing 2D structures and references of compounds.
Actions
Title
BraCoLi v1
Description
Database mol2 file.
Actions
Title
BraCoLi v1
Description
Database sdf file.
Actions

Comments

Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.