FragPELE 2.1.1

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

FrAG-PELE:

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

Installation

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

Getting Started:

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

Cite

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.