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FragPELE, 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

Project description

FrAG-PELE:

A novel fragment-based growing tool for hit-to-lead in drug design

docs/_images/movie_growing_phenyl.gif

Installation

https://carlesperez94.github.io/frag_pele/installation.html

Getting Started:

https://carlesperez94.github.io/frag_pele/first_steps.html

Cite

https://img.shields.io/badge/DOI-10.1021%2Facs.jcim.9b00938-blue.png

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.

Project details


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Source Distribution

FragPELE-2.1.1.tar.gz (137.2 kB view hashes)

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