Metadata-Version: 2.1
Name: frag-pele
Version: 3.1.3
Summary: 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
Home-page: https://github.com/carlesperez94/frag_pele/
Author: Carles Perez Lopez, Daniel Soler Viladrich
Author-email: daniel.soler@nostrumbiodiscovery.com, carlesperez94@gmail.com
License: UNKNOWN
Project-URL: Documentation, https://carlesperez94.github.io/frag_pele/
Project-URL: Source, https://carlesperez94.github.io/frag_pele/
Project-URL: Tracker, https://github.com/carlesperez94/frag_pele/issues
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 2.7
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: POSIX :: Linux
Classifier: Intended Audience :: Science/Research
License-File: LICENSE

FrAG-PELE: 
===========

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

.. image:: docs/_images/movie_growing_phenyl.gif
    :height: 100px
    :width: 200 px
    :scale: 100%
    :align: center

Installation
=============

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

Getting Started:
=================

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

Cite 
====
.. image:: https://img.shields.io/badge/DOI-10.1021%2Facs.jcim.9b00938-blue.png
    :target: https://pubs.acs.org/doi/abs/10.1021/acs.jcim.9b00938

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.


