nostrumbiodiscovery

modtox

In silico platform to analize MD trajectories using metrics, clustering and machine&deep learning techniques

pele_platform

Wrap up Platform to launch all PELE features. [AdaptivePELE, MSM, LigandGrowing, Glide Rescoring]

analogs_finder

Retrieve analogs given a query molecule (sdf) and a database (sdf)

msm_pele

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

AdaptivePELE

AdaptivePELE is a Python package aimed at enhancing the sampling of molecular simulations

PELE_tutorials

Protein Energy Landscape Exploaration (PELE) tutorials

cluster_drug_discovery

User-friendly analysis and clustering algorithms for drug discovery

drug_learning

Open package with DL and ML tools for drug discovery. It is based in a 3 branch package: 2D-QSAR, 3D-QSAR, simulation+AI

growai

Coupling active learning approaches with generative models to automatically generate and rank 1M compounds

PPP

Protein Preparation for PELE

nbd_central_docs

Documentation NBD Cluster

pele_docs

The public container of PELE++ documentation

control_files

lib_prep

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

papers

Recollection of papers NostrumBioDiscovery

pele_preparation

Python scripts to prepare PELE's input

PlopRotTemp

Extract forcefield parameters of a small molecule using OPLS2005

saturated_mutagenesis