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Overview of the project

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TidyScreen is a Python library developed with the purpose of providing a structured platform for the execution of small, medium and large scale virtual drug screening campaigns (VDSC).

A typical VDSC encompases the following stages:

  • Setting up of working chemical space (WCS);
  • Analysis/subseting/prioritization of compounds within the working WCS;
  • Preparation of candidates for molecular docking assays;
  • Obtention/processing/parameterization of a target receptor;
  • Execution of molecular docking assays;
  • Analysis of molecular docking results;
  • Advancing selected candidates to molecular dynamics simulations;
  • Exhaustive processing of molecular dynamics trajectories.

TidyScreen includes objects and classes that facilitate the execution and registry of all these stages, thus not only configuring but also registering the actions take during the VDSC

In the following sections, the execution of all these steps will be described in detail.