harry-maan / gmx_qkLinks
☆21Updated 7 months ago
Alternatives and similar repositories for gmx_qk
Users that are interested in gmx_qk are comparing it to the libraries listed below
Sorting:
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆12Updated 4 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆29Updated last month
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Updated 2 weeks ago
- Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is prob…☆25Updated 2 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 3 months ago
- Fully automated high-throughput MD pipeline☆61Updated 3 weeks ago
- ☆12Updated 2 years ago
- ☆48Updated 2 months ago
- Cryptic pocket prediction using AlphaFold 2☆23Updated 2 years ago
- Binding pocket optimization based on force fields and docking scoring functions☆33Updated 3 months ago
- ☆17Updated 2 months ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆18Updated 2 years ago
- MD pharmacophores and virtual screening☆33Updated last year
- ASGARD is a tool that allows via an automated MD workflow to perform MD protein or protein-ligand complex analysis and to generate the co…☆18Updated last year
- Lightweight induced fit docking☆21Updated 2 years ago
- Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest☆12Updated 2 years ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Code for ApoDock☆20Updated 3 months ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated last year
- Fully automated docking pipeline (can be run in distributed environments)☆45Updated last month
- scripts to find PBD structures for cancer driver proteins☆31Updated 4 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated 3 weeks ago
- Use AutoDock for Ligand-based Virtual Screening☆22Updated 10 months ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆16Updated 2 weeks ago
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆15Updated last year
- ☆21Updated 5 months ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆16Updated last year
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- ☆27Updated 6 months ago