Development and Characterization of an In Silico Database of In Vitro Tested Antiviral Compounds

Abstract

Antivirals are substances that inhibit viral infection or virus replication, acting as drugs to treat viral diseases. However, due the diversity of pathogens, it is important to seek new antivirals. Among the options, repositioning already approved drugs is a cheaper and faster strategy when compared to classical research and development methods. Since there is a lack of compiled and standardized data on these drugs, this work aims to build a database of in vitro antiviral tests. Thus, the compounds and their information were obtained through publications of in vitro methods for testing antiviral drugs, we created six databases covering SMILES, MOL, SDF 2D, MOL2, PDB and PDBQT extensions, classified by the presence and/or absence of antiviral activity. Each file contains its IUPAC name and structural data in up to three dimensions.