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 10 months ago
- Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest☆13Updated 2 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 5 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 6 months ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated last year
- Cloud-based Drug Binding Structure Prediction☆38Updated 7 months ago
- Code for ApoDock☆20Updated 6 months ago
- ☆12Updated 2 years ago
- scripts to find PBD structures for cancer driver proteins☆31Updated last week
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 3 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆18Updated last month
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆15Updated last year
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Updated 2 years ago
- Official Implementation of CompassDock☆20Updated last year
- DockCADD An automated computational framework for molecular docking☆15Updated 7 months ago
- AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps☆17Updated last month
- Use AutoDock for Ligand-based Virtual Screening☆23Updated last year
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Weighted Ensemble Data Analysis and Plotting☆24Updated 4 months ago
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆19Updated 11 months ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆31Updated last month
- ☆20Updated last year
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 7 months ago
- Interface-aware molecular generative framework for protein-protein interaction modulators☆16Updated 10 months ago
- ☆15Updated last month
- Protein-Ligand Interaction Fingerprints☆21Updated 4 years ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Updated 3 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 5 months ago
- ☆12Updated last year
- A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction☆12Updated last year