PARCE-project / PARCE-1Links
PARCE version 1.0
☆12Updated 4 years ago
Alternatives and similar repositories for PARCE-1
Users that are interested in PARCE-1 are comparing it to the libraries listed below
Sorting:
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated last year
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆33Updated 4 months ago
- PepFun 2.0: improved protocols for the analysis of natural and modified peptides☆22Updated last year
- ☆16Updated 2 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆25Updated 2 weeks ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆25Updated 3 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆44Updated last week
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- pyPept: a python library to generate atomistic 2D and 3D representations of peptides☆71Updated 9 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆48Updated 2 weeks ago
- The source code for ADME@NCATS application that hosts prediction models for ADME properties. Link to application: https://opendata.ncats.…☆37Updated last month
- ☆90Updated 3 months ago
- A set of python tools to deal with PDB chemical components definitions for small molecules, taken from the wwPDB Chemical Component Dicti…☆57Updated 3 months ago
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆18Updated last year
- Binding pocket optimization based on force fields and docking scoring functions☆33Updated 2 months ago
- ☆18Updated 3 years ago
- ☆33Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Prediction of ligand binding site☆14Updated 11 months ago
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated last year
- Repo contains source code of the SurfaceID paper☆23Updated last year
- Ligand-Protein Interaction Mapping☆53Updated last month
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆33Updated last year
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆36Updated last week
- Molecular docking with Alchemical Interaction Grids☆29Updated 3 weeks ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆29Updated last week
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- ☆17Updated last year