FrAG, a new tool for in silico hit-to-lead drug design, capable of growing a frag_pelement into a core while exploring the protein-ligand conformational space
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pip install FrAG==1.1.0
A novel fragment-based growing tool for hit-to-lead in drug design
https://carlesperez94.github.io/frag_pele/installation.html
https://carlesperez94.github.io/frag_pele/first_steps.html
Perez Lopez, C.; Soler, D.; Soliva, R.; Guallar, V. FragPELE: Dynamic Ligand Growing within a Binding Site. A Novel Tool for Hit-to-Lead Drug Design. J. Chem. Inf. Model. 2020. https://doi.org/10.1021/acs.jcim.9b00938.
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