RL-for-SBDD-SIMILARITY-SEARCH

The code corresponding to the pipeline for the MRes Project: Bridging the gap: Structure-based reinforcement learning to design novel drug leads.

All of the models used in this work are available in their own respective directory. We highly recommend following each of their own installation guides listed on their GitHub pages. We also recommend using separate environments for each model. In addition, we provide the environments used by us in a separate folder.

The last step of the pipeline involves using the SpaceLight software. Due to copyright, this is a separate piece of software that can be obtained either through BioSolveIT InfiniSee, using the AnalogueHunter mode, or on its own. To be noted, whereas InfiniSee provides a Graphical User Interface, the AnalogueHunter software can also be used through a Command Line Interface.