In today's episode I introduce one of the ways we can use computers in order to discovery new drugs. For that I talk about the necessity of multidisciplinary research between structural bioinformatics, high performance computing, and computational drug discovery, just to name a few. Next I explain the Virtual Screening (VS) technique idea and how it is divided into SBVS and LBVS. Focusing in SBVS I explain what a molecular docking simulation is and how a database is processed using it to prioritise compounds for experimental testing. Nevertheless molecular docking can be vastly improved with the Blind Docking (BD) technique and implementation we have developed in our group, BIO-HPC at UCAM, and which is called Achilles Blind Docking server:

https://bio-hpc.ucam.edu/achilles/

this technique is also implemented in our GPU software METADOCK 2:

https://academic.oup.com/bioinformatics/article-abstract/37/11/1515/5711286?redirectedFrom=fulltext

and here I mention two key publications that have used our BD technique:

https://www.science.org/doi/10.1126/sciadv.aba6617

https://www.nature.com/articles/s41589-019-0278-6

And last but not least, you can continue discussion in our Telegram group:

https://t.me/researching_research