Implementation of an Efficient Blind Docking Technique on HPC Architectures for the Discovery of Allosteric Inhibitors

The problem of the discovery and marketing of new drugs can be vastly accelerated through High Performance Computing (HPC), molecular modeling techniques, and more specifically by means of the techniques commonly named as computational drug discovery (CDD) and in silico high throughput screening. These techniques usually assume a unique interaction site (active site) between potential drugs and a chosen protein target. This can lead to drastic limitations regarding the number and types of novel drugs that can be discovered since allosteric sites and other interaction spots different from active site are not explored. In order to solve this problem in this paper we introduce a technique based on advanced CDD technologies that exploit HPC architectures and called Blind Docking (BD). We also report our business prototyping efforts following Lean Startup principles in order to bring BD technology into the market.