APAJanssen / KinaseDocker2Links
A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction
☆12Updated last year
Alternatives and similar repositories for KinaseDocker2
Users that are interested in KinaseDocker2 are comparing it to the libraries listed below
Sorting:
- ☆11Updated 3 weeks ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆17Updated last month
- Official Implementation of CompassDock☆20Updated 9 months ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆18Updated 2 years ago
- Tools for molecular Docking☆15Updated 2 weeks ago
- Benchmarking active learning protocols for ligand binding affinity prediction☆11Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 3 months ago
- ☆18Updated 9 months ago
- ☆9Updated 3 years ago
- ☆14Updated 3 years ago
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆15Updated last year
- Snippets for common computer-aided drug design tasks☆10Updated 7 years ago
- DockCADD An automated computational framework for molecular docking☆14Updated 4 months ago
- Python package wrapping the DOCK Fortran program and providing several tools built on top of it.☆14Updated last week
- a pipeline for running MD simulations in the presence of probe molecules for druggability assessment☆12Updated last year
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated last month
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated last month
- ☆21Updated 7 months ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Updated last year
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆12Updated 4 months ago
- ☆12Updated last year
- Python API for Pharmer☆12Updated 6 years ago
- Use AutoDock for Ligand-based Virtual Screening☆22Updated 10 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 3 months ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated 9 months ago
- ☆13Updated 9 months ago
- ☆12Updated 7 months ago
- Code for ApoDock☆20Updated 3 months ago
- Cloud-based Drug Binding Structure Prediction☆38Updated 4 months ago