luna 0.12.2

LUNA: drug discovery toolkit

LUNA [1] is an object-oriented Python 3 toolkit for drug design that makes it easy to analyze very large data sets of 3D molecular structures and complexes, and that allows identifying, filtering, and visualizing atomic interactions.

LUNA also implements three hashed interaction fingerprints (IFP): Extended Interaction FingerPrint (EIFP), Functional Interaction FingerPrint (FIFP), and Hybrid Interaction FingerPrint (HIFP) – inspired by ECFP [2], FCFP [2], and E3FP [3]. These IFPs encode molecular interactions at different levels of detail, provide several functionalities to trace individual bits back to their original atomic substructures in the context of the binding site, and are RDKit-compatible.

Documentation is hosted by ReadTheDocs, and development occurs on GitHub.

Installation and Usage

For installation and usage instructions, see the documentation.

See the LUNA paper repository for an application of LUNA and all code used for the LUNA paper [1].

License

LUNA is available under the MIT License.

References

[1] (1,2)

Fassio, A. V.; Shub, L.; Ponzoni, L.; McKinley, J.; O’Meara, M. J.; Ferreira, R. S.; Keiser, M. J.; de Melo Minardi, R. C. Prioritizing Virtual Screening with Interpretable Interaction Fingerprints. J. Chem. Inf. Model. 2022.

[2] (1,2)

Rogers, D.; Hahn, M. Extended-Connectivity Fingerprints. J. Chem. Inf. Model. 2010, 50 (5), 742–754.

[3]

Axen, S. D.; Huang, X.-P.; Cáceres, E. L.; Gendelev, L.; Roth, B. L.; Keiser, M. J. A Simple Representation of Three-Dimensional Molecular Structure. J. Med. Chem. 2017, 60 (17), 7393–7409.