About
FastGrow is a fast fragment growing approach using a shape-based algorithm. It also features pharmacophore-like constraints, geometry optimization using JAMDA, and built-in ensemble flexibility. It is the result of the following publications:
- Patrick Penner, Virginie Martiny, Arnaud Gohier, Marcus Gastreich, Pierre Ducrot, David Brown, and Matthias Rarey, “Shape-Based Descriptors for Efficient Structure-Based Fragment Growing,” J. Chem. Inf. Model., vol. 60, no. 12, pp. 6269–6281, 2020, doi: https://doi.org/10.1021/acs.jcim.0c00920.
- Patrick Penner, Virginie Martiny, Louis Bellmann, Florian Flachsenberg, Marcus Gastreich, Isabelle Theret, Christophe Meyer and Matthias Rarey, "FastGrow: on-the-fly growing and its application to DYRK1A", J. Comput. Aided Mol. Des., 2022, doi: https://doi.org/10.1007/s10822-022-00469-y.
A complete list of dependencies and their licenses can be found in the respective source code repositories:
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