NostrumBiodiscovery

pele-platform

Last released Aug 1, 2022

Automatic platform to launch PELE simulations

frag-pele

Last released Jul 31, 2022

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

PPPele

Last released Jul 30, 2022

Protein PELE preparation

lib-prep

Last released Jun 5, 2021

Python package to analyse and prepare libraries of chemical compounds for molecular simulations.

LibPrep

Last released Jun 5, 2021

Python package to analyse and prepare libraries of chemical compounds for molecular simulations.

pele-platform-test

Last released Mar 30, 2020

Automatic platform to launch PELE

PlopRotTemp

Last released Feb 28, 2020

Extract forcefield parameters of a small molecule using OPLS2005

analogs-finder

Last released Nov 15, 2019

Retrieve analogs given a query molecule and a database.

modtox

Last released Sep 18, 2019

Asses toxic effect of drugs based on MD simualtions of HROT dataset

MSM-PELE

Last released Aug 9, 2018

Monte Carlo Protein Energy Landscape Exploration (PELE) coupled with Markov State Model (MSM) analysis with the aim to calculate absolute free energies