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 last year
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated last year
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆16Updated last year
- Cloud-based Drug Binding Structure Prediction☆45Updated last month
- 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 7 months ago
- ☆12Updated 2 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 8 months ago
- Code for ApoDock☆21Updated 8 months ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 4 years ago
- scripts to find PBD structures for cancer driver proteins☆31Updated 2 weeks ago
- ☆12Updated last year
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆20Updated 3 months ago
- AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps☆18Updated 2 months ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆32Updated last month
- Weighted Ensemble Data Analysis and Plotting☆25Updated 2 weeks ago
- A Multi-Task Generative model for Structure-Based Drug Design☆50Updated last week
- Benchmarking active learning protocols for ligand binding affinity prediction☆12Updated last year
- ☆15Updated 3 months ago
- ☆21Updated last year
- Use AutoDock for Ligand-based Virtual Screening☆22Updated last year
- Integrative modeling of PROTAC-mediated ternary complex☆28Updated 3 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 9 months ago
- DockCADD An automated computational framework for molecular docking☆15Updated 9 months ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 9 months ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Updated 2 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆14Updated 2 years ago
- Binding pocket optimization based on force fields and docking scoring functions☆37Updated 9 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago