Name: NostrumBioDiscovery
Type: User
Company: Nostrum Biodiscovery
Bio: NBD combines in-house innovative technologies with deep industrial expertise in biomolecular modeling and leads several successful drug discovery projects.
Location: Barcelona, Spain
Blog: http://nostrumbiodiscovery.com/
NostrumBioDiscovery's Projects
AdaptivePELE is a Python package aimed at enhancing the sampling of molecular simulations
Retrieve analogs given a query molecule (sdf) and a database (sdf)
User-friendly analysis and clustering algorithms for drug discovery
Open package with DL and ML tools for drug discovery. It is based in a 3 branch package: 2D-QSAR, 3D-QSAR, simulation+AI
Coupling active learning approaches with generative models to automatically generate and rank 1M compounds
Python package to analyse and prepare libraries of chemical compounds for molecular simulations.
In silico platform to analize MD trajectories using metrics, clustering and machine&deep learning techniques
Monte Carlo Protein Energy Landscape Exploration (PELE) coupled with Markov State Model (MSM) analysis with the aim to calculate absolute free energies
Documentation NBD Cluster
Recollection of papers NostrumBioDiscovery
The public container of PELE++ documentation
Wrap up Platform to launch all PELE features. [AdaptivePELE, MSM, LigandGrowing, Glide Rescoring]
Python scripts to prepare PELE's input
Protein Energy Landscape Exploaration (PELE) tutorials
Extract forcefield parameters of a small molecule using OPLS2005
Protein Preparation for PELE