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
Installation
Getting Started:
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.
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
FragPELE-2.1.1.tar.gz
(137.2 kB
view details)
File details
Details for the file FragPELE-2.1.1.tar.gz.
File metadata
- Download URL: FragPELE-2.1.1.tar.gz
- Upload date:
- Size: 137.2 kB
- Tags: Source
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/1.15.0 pkginfo/1.5.0.1 requests/2.21.0 setuptools/38.2.3 requests-toolbelt/0.8.0 tqdm/4.31.1 CPython/2.7.5
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | e700e8a98f021e285708680105e0d2f7cd75fb8366f560360fda2702f1554d0b |
|
| MD5 | 69b9f3dea4ebba49eda8ba01f2a6124a |
|
| BLAKE2b-256 | 48905980b3f9ca9b6d8fcf8cbeadfdb978efde6376619962ddba94466d0985f7 |
