Wang-Lin-boop / AutoMDLinks
Easy to get started with molecular dynamics simulation.
☆56Updated 2 weeks ago
Alternatives and similar repositories for AutoMD
Users that are interested in AutoMD are comparing it to the libraries listed below
Sorting:
- Scripts for virtual screening, cross docking and protein relax using Schrödinegr and Rosetta☆76Updated 2 months ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆53Updated last month
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆59Updated 7 months ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆55Updated 2 months ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆91Updated 2 months ago
- some scripts for analysis of MD and CADD. And some tutorials.☆54Updated 10 months ago
- A Tool to process and visualize the results of molecular dynamics simulations(GROMACS).☆74Updated 10 months ago
- CHAPERONg: An automated pipeline for GROMACS MD simulations and trajectory analyses☆49Updated 5 months ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆112Updated 7 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆119Updated 2 years ago
- ☆18Updated last year
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆53Updated last year
- De novo drug design with deep interactome learning☆35Updated 2 weeks ago
- ☆114Updated 10 months ago
- ☆65Updated last year
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆59Updated 2 months ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆66Updated 5 months ago
- Fully automated high-throughput MD pipeline☆61Updated last week
- ☆20Updated last year
- binding free energy estimator 2☆119Updated last month
- ☆101Updated 2 years ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆73Updated last week
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆135Updated last week
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆48Updated last week
- A universal structure-directed lead optimization☆44Updated 3 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆77Updated 2 years ago
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆25Updated this week
- ☆18Updated 2 years ago
- PandaDock: A Physics-Based Molecular Docking using Python☆70Updated last week