bio-hpc / metascreener
Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.
☆25Updated this week
Alternatives and similar repositories for metascreener:
Users that are interested in metascreener are comparing it to the libraries listed below
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆25Updated 3 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆25Updated 6 months ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆14Updated 11 months ago
- An open-source library for the analysis of protein interactions.☆29Updated 3 years ago
- Fully automated high-throughput MD pipeline☆58Updated 3 weeks ago
- MD pharmacophores and virtual screening☆33Updated last year
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆29Updated 10 months ago
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 3 years ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated 6 months ago
- scripts to find PBD structures for cancer driver proteins☆31Updated last month
- Open-source online virtual screening tools for large databases☆19Updated 9 months ago
- ☆33Updated last year
- ☆24Updated 5 months ago
- a pipeline for running MD simulations in the presence of probe molecules for druggability assessment☆12Updated last year
- Docking Tutorial Using Autodock Vina version 1.2.3 (2021) and AutoDock-GPU Version 1.5.3☆27Updated 7 months ago
- Cloud-based Drug Binding Structure Prediction☆36Updated last month
- Official Implementation of CompassDock☆18Updated 6 months ago
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆66Updated last week
- This is the public repository for the RING PyMOL plugin developed by the BioComputing UP laboratory at the University of Padua☆26Updated 2 months ago
- Code for peptide ligand design with machine learning models.☆24Updated 4 months ago
- ☆21Updated last year
- ☆17Updated 3 weeks ago
- Use AutoDock for Ligand-based Virtual Screening☆21Updated 7 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆31Updated 3 weeks ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆20Updated last year
- Code for ApoDock☆19Updated last week
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆22Updated 4 months ago
- ☆21Updated 4 months ago
- The code for the QuickVina homepage.☆33Updated 2 years ago