bigginlab / WaterDock_pymolLinks
pymol implementation of WaterDock with Akshay Sridhar (@akshay-sridhar) and refactoring work by Patrick McCubbin (@mccubbinp)
☆11Updated last year
Alternatives and similar repositories for WaterDock_pymol
Users that are interested in WaterDock_pymol are comparing it to the libraries listed below
Sorting:
- WaterDock-2.0 implementation with Akshay Sridhar☆16Updated last year
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 5 months ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆16Updated last year
- Open-source online virtual screening tools for large databases☆30Updated last year
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆12Updated 2 years ago
- Python API for Pharmer☆12Updated 6 years ago
- ☆16Updated 11 months ago
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 5 years ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 6 months ago
- ☆11Updated last year
- Integrative modeling of PROTAC-mediated ternary complex☆27Updated 3 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 3 months ago
- RF-Score-VS binary☆31Updated 6 years ago
- ☆12Updated 2 years ago
- parKVFinder: thread-level parallel KVFinder☆14Updated 4 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆22Updated last year
- ☆51Updated 4 months ago
- ☆18Updated last year
- ☆19Updated 11 months ago
- ☆12Updated 3 years ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆17Updated 2 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Scripts to do docking, single virtual screening, and etc.☆20Updated last year
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated 11 months ago
- ☆26Updated 2 years ago
- Lightweight induced fit docking☆21Updated 2 years ago
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆19Updated 5 years ago
- 3D ligand-based pharmacophore modeling☆50Updated 4 months ago
- ☆12Updated 2 months ago
- Code for ApoDock☆20Updated 5 months ago