Wang-Lin-boop / AutoMD
Easy to get started with molecular dynamics simulation.
☆54Updated last month
Alternatives and similar repositories for AutoMD:
Users that are interested in AutoMD are comparing it to the libraries listed below
- Scripts for virtual screening, cross docking and protein relax using Schrödinegr and Rosetta☆75Updated last week
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆50Updated 3 weeks ago
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆57Updated 5 months ago
- De novo drug design with deep interactome learning☆33Updated 10 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆116Updated 2 years ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆51Updated 8 months ago
- A universal structure-directed lead optimization☆36Updated 3 weeks ago
- LABODOCK: A Colab-Based Molecular Docking Tools☆45Updated 2 months ago
- some scripts for analysis of MD and CADD. And some tutorials.☆54Updated 8 months ago
- ☆16Updated last year
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆84Updated last week
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆41Updated last year
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆54Updated last year
- ☆39Updated 9 months ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆104Updated 5 months ago
- A Tool to process and visualize the results of molecular dynamics simulations(GROMACS).☆71Updated 8 months ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆64Updated 9 months ago
- CHAPERONg: An automated pipeline for GROMACS MD simulations and trajectory analyses☆43Updated 3 months ago
- implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking☆62Updated 2 weeks ago
- ☆58Updated last year
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆70Updated 2 months ago
- Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"☆50Updated 4 months ago
- ☆38Updated last year
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆66Updated last week
- Vina-GPU 2.0 accelerates AutoDock Vina and its related commonly derived docking methods, such as QuickVina 2 and QuickVina-W with GPUs.☆100Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆42Updated 9 months ago
- ☆110Updated 8 months ago
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆15Updated last year
- (Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆63Updated 2 years ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Updated 4 months ago