PKS Enumerator is a cheminformatics tool to generate virtual chemical libraries of macrocycles or macrolides with multiple user-defined constraints (e.g., types and numbers of structural motifs to be included in the macrocycle, ring size, maximum number of compounds generated).
Structural motifs (SMs) are envisioned as the constitutional building blocks (highlighted green in the figure below) at the foundation of a fully assembled macrolide structure. In our approach, SMs are added one by one and permuted to create and enumerate new macrocycles with all possible arrangements of SMs.
Below is a screenshot of the user-friendly GUI to manipulate the key parameters of macrocycles/macrolides and the library.
Here is the link to access the PKS Enumerator software: https://github.com/zinph/pks-enumerator.
For detailed instructions and information on how to run the program, please read the README.md in the github folder.
This version is limited to using only common structural motifs, and generating a maximum library size of 1 million.
More details regarding the structural motifs and the parameters of the software will be provided later.