new: "PSnpBind: a database of mutated binding site protein-ligand complexes constructed using a multithreaded virtual screening workflow"

Two years ago one of the students from our university's Systems Biology Master (sign up info here) came up to me with an idea he had. And he wanted to study that question under my supervision. His name was Ammar, and he wanted to know how the genetic human variation translates to ligand-target-binding variation.

After all, missense SNPs change the protein structure. There are a lot of derived questions here. He also had worked out ideas how to analyze the impact with computational biology: make thousands of ligand-target-SNP combinations and see what happens. He made an experimental design and did about 600 thousand docking experiments. He then analyzed the patterns in the data he found.

With Open Science in mind, I thought it would be nice to have all the ligand-target structures easily browsable. So he did. The first half of this work is published now, and if you like Open Science, you will not be disappointed: PSnpBind: a database of mutated binding site protein-ligand complexes constructed using a multithreaded virtual screening workflow (doi:10.1186/s13321-021-00573-5).

To be continued!