Comment by Sai Kishore Komanduri on "What was your first Open Source contribution?"

Interesting question! 👏

Project Name

I think the first ever OSS project that I made, which was used by a bunch of people, has got to be VinaGUI.

Project Link

Here's the link for the project.

Year

I built this back in 2014.

What did I solve

Background:

Protein-ligand analysis involves finding the interaction affinity between a protein and a ligand molecule. One of the direct applications of this is ligand based drug design, where the efficacies of a database of drugs (ligands) to bind to a particular biological receptor (protein) are tested.

What did I actually solve:

AutoDock Vina is a C program which gives the interaction affinity results for a single protein-ligand pair; I built an automation script which ran the program for a given batch of proteins and ligands; and built a GUI on top of it, to make the whole workflow efficient.