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:
- GPCRs modeling and docking with python☆9Updated last year
- WaterDock-2.0 implementation with Akshay Sridhar☆16Updated last year
- 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
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 3 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆29Updated last month
- Lightweight induced fit docking☆21Updated 2 years ago
- Parallelized Open Babel & Autodock suite Pipeline☆24Updated 7 years ago
- ☆12Updated 2 years ago
- ☆48Updated 2 months ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆12Updated 4 months ago
- Computational Chemistry Workflows☆54Updated 3 years ago
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 5 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆12Updated 2 years ago
- Open-source online virtual screening tools for large databases☆28Updated last year
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆19Updated 3 years ago
- Scripts to do docking, single virtual screening, and etc.☆19Updated last year
- Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest☆12Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ☆13Updated last week
- ☆22Updated 5 months ago
- Cryptic pocket prediction using AlphaFold 2☆23Updated 2 years ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆16Updated 2 weeks ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated 9 months ago
- ☆17Updated 2 months ago
- ☆21Updated 7 months ago
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆19Updated 5 years ago
- Fully automated high-throughput MD pipeline☆62Updated last month
- ☆18Updated 3 years ago
- MD pharmacophores and virtual screening☆33Updated last year