Unlocking the Potential of Cryptic Pockets with Receptor.AI

Receptor.AI is pioneering the exploration of cryptic pockets in drug discovery, a promising avenue for targeting previously undruggable proteins. These hidden binding sites on proteins become accessible through specific conformational changes, offering new paths for drug selectivity and novel treatments.

The process begins with AI-driven virtual screening in the "bootstrapping" phase to identify molecules that reveal cryptic pockets by inducing protein conformational changes. This is followed by employing quantum simulations and molecular dynamics to generate accurate protein conformations, facilitating the identification of potential drug targets.

Advanced techniques such as cryo-electron microscopy (CryoEM) are then used to analyze these protein complexes, revealing the intricacies of cryptic pockets. AI-driven prediction pinpoints promising targets, and a comprehensive virtual screening identifies candidate compounds. The workflow concludes with the validation of these compounds, confirming their effectiveness in targeting the cryptic pockets.

Receptor.AI's approach efficiently bridges computational prediction and experimental validation, offering a pragmatic solution to drug discovery challenges. This streamlined process not only accelerates the discovery of new therapeutic agents but also optimizes resource use, marking a significant advancement in the pursuit of novel drug targets within the hidden recesses of protein structures.