It is difficult to manage thousands of compounds altogether while performing virtual high-throughput screening. Compounds databases allow to download molecules in different formats such as the ZINC database  allows downloading a batch file that is processed afterward. In this article, we will download small molecules from the ZINC database  that can be used in virtual screening. Keep Reading
Docking software such as Autodock4  and Autodock Vina  require input receptor and ligand files in a specific format called pdbqt. Sometimes, preparing files using Autodock Tools (ADT) gives various errors that are not easily understandable. Especially, when we are performing virtual screening (VS), we need to convert a lot of files from pdb to pdbqt format. Converting each file one by one using ADT is a tedious job. Therefore, python scripts provided by Autodock are quite helpful. Keep Reading
Virtual High Throughput Screening (vHTS), also known as Virtual Screening (VS) is one of the essential steps involved in in-silico drug designing. There are several bioinformatics tools that facilitate the virtual screening of thousands of compounds such as GOLD, GLIDE, Autodock Vina, and so on.