RyanZR / labodock
LABODOCK: A Colab-Based Molecular Docking Tools
☆45Updated 3 months ago
Alternatives and similar repositories for labodock
Users that are interested in labodock are comparing it to the libraries listed below
Sorting:
- (Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆64Updated 2 years ago
- A Consensus Docking Plugin for PyMOL☆72Updated 11 months ago
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆68Updated last month
- A python toolkit for analysing membrane protein-lipid interactions.☆63Updated 2 years ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆116Updated 2 years ago
- Compilation of chemoinformatics and machine learning techniques☆57Updated last year
- CHAPERONg: An automated pipeline for GROMACS MD simulations and trajectory analyses☆44Updated 4 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆70Updated 3 months ago
- Ligand-Protein Interaction Mapping☆50Updated last week
- PandaDock: A Physics-Based Molecular Docking using Python☆60Updated last week
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆21Updated last week
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆67Updated 10 months ago
- ☆46Updated 2 years ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆47Updated last week
- ☆89Updated 2 months ago
- (Linux and macOS) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆68Updated last year
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆64Updated last week
- Fully automated high-throughput MD pipeline☆60Updated last week
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆50Updated last month
- Notebooks and environment set up for IQB 2024 workshop - Python for Molecular Docking☆59Updated 4 months ago
- MD pharmacophores and virtual screening☆33Updated last year
- AI-powered Virtual Screening☆81Updated last year
- Easy to get started with molecular dynamics simulation.☆55Updated 2 months ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆31Updated 4 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆44Updated this week
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆32Updated last year
- ☆51Updated 2 years ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆29Updated 11 months ago
- ☆76Updated 3 years ago