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adaptivepele

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

analogs_finder

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

cluster_drug_discovery

User-friendly analysis and clustering algorithms for drug discovery

control_files

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

lib_prep

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

modtox

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

msm_pele

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

nbd_central_docs

Documentation NBD Cluster

papers

Recollection of papers NostrumBioDiscovery

pele_docs

The public container of PELE++ documentation

pele_platform

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

pele_preparation

Python scripts to prepare PELE's input

pele_tutorials

Protein Energy Landscape Exploaration (PELE) tutorials

ploprottemp

Extract forcefield parameters of a small molecule using OPLS2005

ppp

Protein Preparation for PELE

saturated_mutagenesis