porekhov / CG_probeMDLinks
a pipeline for running MD simulations in the presence of probe molecules for druggability assessment
☆12Updated last year
Alternatives and similar repositories for CG_probeMD
Users that are interested in CG_probeMD are comparing it to the libraries listed below
Sorting:
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆15Updated last year
- Tools for molecular Docking☆27Updated 4 months ago
- ☆22Updated 2 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 6 months ago
- Cloud-based Drug Binding Structure Prediction☆44Updated 3 weeks ago
- AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps☆18Updated last month
- ☆12Updated 2 years ago
- Learning Binding Affinities via Fine-tuning of Protein and Ligand Language Models☆33Updated last year
- Use AutoDock for Ligand-based Virtual Screening☆22Updated last year
- Code for ApoDock☆21Updated 8 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆24Updated 5 months ago
- Generate simple pharmacophore models from RDKit☆40Updated 4 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆37Updated 8 months ago
- Fully automated high-throughput MD pipeline☆85Updated 3 months ago
- ☆52Updated 7 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 8 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆25Updated 2 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated 2 years ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated last year
- ☆20Updated last year
- Computational Chemistry Workflows☆56Updated 3 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆53Updated this week
- This is the public repository for the RING PyMOL plugin developed by the BioComputing UP laboratory at the University of Padua☆30Updated 2 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- Going through a setting up a basic cheminformatics pipeline for the target EGFR☆19Updated 8 months ago
- A repo for analysis of ensembles of protein-ligand complexes☆30Updated 10 months ago
- Open-source online virtual screening tools for large databases☆34Updated 2 weeks ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- This is a GitHub Repository containing the data and code used for a thorough comparison of 11 ligand binding site prediction tools☆17Updated last year
- Ligand-Protein Interaction Mapping☆67Updated 7 months ago