Active Pharmaceutical Ingredients from Brazilian Pharmacopeia in PDBQT format, for docking with AutoDock e Vina Tools
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 PDBQT format files, with correct protonation states for pH 7.4 is useful for in silico molecular docking with AutoDock e Vina Tools.
Steps to reproduce
“APIs Anvisa PDBQT” is composed of PDBQT files, obtained from PubChem or DrugBank databases, where the download of sdf file molecules were made manually and individually. The convertion from sdf to PDBQT format was performed by using OpenBabel via linux terminal comand “obabel -imol2 *.mol2 -opdbqt -O *.pdbqt -r -p 7.4”.