ZeroDesigner / AwsomeCADDLinks
好的CADD教程,资源总结
☆25Updated last year
Alternatives and similar repositories for AwsomeCADD
Users that are interested in AwsomeCADD are comparing it to the libraries listed below
Sorting:
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆63Updated 5 months ago
- ☆64Updated 3 years ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆102Updated 3 months ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆47Updated 2 years ago
- Scripts for virtual screening, cross docking and protein relax using Schrödinegr and Rosetta☆84Updated 7 months ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆67Updated 4 months ago
- ☆79Updated last year
- Diffusion model based protein-ligand flexible docking method☆115Updated last year
- ☆70Updated last year
- Python3 translation of AutoDockTools☆129Updated last year
- Calculation of interatomic interactions in molecular structures☆83Updated 3 years ago
- some scripts for analysis of MD and CADD. And some tutorials.☆61Updated last year
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆126Updated 2 years ago
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆76Updated 7 months ago
- implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking☆69Updated 8 months ago
- ☆110Updated 2 years ago
- An accurate and trainable end-to-end protein-ligand docking framework☆115Updated 8 months ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆123Updated last year
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆43Updated last year
- ☆87Updated last year
- Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction☆34Updated 2 years ago
- De novo drug design with deep interactome learning☆41Updated 5 months ago
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆92Updated last month
- ☆19Updated last year
- A universal structure-directed lead optimization☆62Updated 8 months ago
- ☆129Updated last year
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆54Updated last year
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆29Updated 2 weeks ago
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆84Updated last month
- A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction☆81Updated 5 years ago