genki-kudo / Pocket-to-Concavity
Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres
☆16Updated 6 months ago
Alternatives and similar repositories for Pocket-to-Concavity:
Users that are interested in Pocket-to-Concavity are comparing it to the libraries listed below
- Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest☆12Updated 2 years ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆20Updated last year
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆18Updated 3 weeks ago
- ☆26Updated 5 months ago
- ☆12Updated last year
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆25Updated 6 months ago
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆14Updated last year
- Code for ApoDock☆20Updated 2 weeks ago
- ☆16Updated 2 weeks ago
- Tutorial to build AMBER compatable protein+lipid systems☆15Updated 8 years ago
- ☆18Updated 3 years ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆16Updated 11 months ago
- ☆21Updated 2 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆31Updated last month
- scripts to find PBD structures for cancer driver proteins☆31Updated 2 months ago
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- a pipeline for running MD simulations in the presence of probe molecules for druggability assessment☆12Updated last year
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated 10 months ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆21Updated 2 months ago
- Open-source online virtual screening tools for large databases☆20Updated 9 months ago
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆15Updated last year
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 4 years ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆11Updated last month
- Benchmarking compound activity prediction for real-world drug discovery applications☆11Updated 11 months ago
- Lightweight induced fit docking☆20Updated last year
- Use AutoDock for Ligand-based Virtual Screening☆21Updated 8 months ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆18Updated last year
- ☆21Updated 4 months ago
- Cloud-based Drug Binding Structure Prediction☆36Updated last month