MolDrug

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Description

MolDrug (from Molecule to Drug) is a Python package for drug-oriented optimization in the chemical space. It uses a Genetic Algorithm (GA) as a search engine in the chemical space and CReM library as chemical structure generator.

You can try it out before any installation on Binder.

You can use MolDrug-Dashboard to process the results.

Documentation

The installation instructions, documentation and tutorials can be found online on ReadTheDocs.

Issues

If you have found a bug, please open an issue on the GitHub Issues.

Discussion

If you have questions on how to use MolDrug, or if you want to give feedback or share ideas and new features, please head to the GitHub Discussions.

Citing MolDrug

Please refer to the citation page on the documentation.

Funding

This project received funding from Marie Skłodowska-Curie Actions. It was developed in the Computational Biophysics Group of Saarland University in collaboration with the pharmaceutical company Boehringer Ingelheim.