Active Pharmaceutical Ingredients from Brazilian Pharmacopeia in 2Dsdf, 3Dsdf and Mol2 format

Published: 11 November 2021| Version 3 | DOI: 10.17632/snzrkfrg7x.3
Contributors:
,
,

Description

Active Pharmaceutical Ingredients (APIs) are molecules that can be used for the manufacturing of Drugs. The Brazilian Health Regulatory Agency (Agência Nacional de Vigilância Sanitária) is responsible for the oversight and approval of production and distribution of all drugs in Brazilian territory. The dataset containing 2Dsdf, 3Dsdf and Mol2 format files may be useful in a vast range of in silico techniques. “APIs Anvisa sdf” is composed of 2D sdf format files, obtained from PubChem or DrugBank databases, where the download of the molecules were made manually and individually; “APIs Anvisa MOL2” is composed of mol2 format files; “APIs Anvisa 3Dsdf” having three-dimensional structures in sdf format. The data conversion was made by using the OpenBabel and Marvin software.

Files

Steps to reproduce

“APIs Anvisa sdf” is composed of 2D sdf format files, obtained from PubChem or DrugBank databases, where the download of the molecules were made manually and individually. “APIs Anvisa MOL2” is composed of mol2 format files.The data conversion was made by using the OpenBabel software (O’BOYLE et al., 2011) via linux terminal comand “obabel -isdf *.sdf -omol2 -O *.mol2 –gen3D”,and Marvin sketch software, version number 21.10, was used for drawing, displaying and characterizing chemical structures (http://www.chemaxon.com/). The molecules were converted to mol2 format, creating a three-dimensional structure file. “APIs Anvisa 3Dsdf” having three-dimensional structures in sdf format, was created from “APIs Anvisa MOL2” by using OpenBabel via linux terminal comand “obabel -imol2 *.mol2 -osdf -O *.sdf”.

Institutions

Instituto Nacional de Metrologia Qualidade e Tecnologia, Universidade Federal do Rio de Janeiro

Categories

Biochemistry, Pharmacology, Bioinformatics

License