BrooksResearchGroup-UM / FASTDockLinks
FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook
☆18Updated 2 years ago
Alternatives and similar repositories for FASTDock
Users that are interested in FASTDock are comparing it to the libraries listed below
Sorting:
- ☆21Updated 7 months ago
- Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest☆12Updated 2 years ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated 9 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 3 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated last month
- 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
- ☆12Updated 2 years ago
- Code for ApoDock☆20Updated 3 months ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 3 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆17Updated last month
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆29Updated last month
- Use AutoDock for Ligand-based Virtual Screening☆22Updated 10 months ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆13Updated last year
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆12Updated 4 months ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆13Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 3 months ago
- scripts to find PBD structures for cancer driver proteins☆31Updated 4 months ago
- MD pharmacophores and virtual screening☆33Updated last year
- ☆48Updated 2 months ago
- Official Implementation of CompassDock☆20Updated 9 months ago
- ☆21Updated 5 months ago
- Integrative modeling of PROTAC-mediated ternary complex☆27Updated 3 years ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆30Updated last month
- 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
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated last month
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆22Updated last year
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago