Metadata-Version: 1.1
Name: frag_pele
Version: 2.1.1
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
Description-Content-Type: UNKNOWN
Description: 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.
        
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
