CyberCatQ / pyCADDLinks
A python package for computer-aid drug design.
☆42Updated 2 months ago
Alternatives and similar repositories for pyCADD
Users that are interested in pyCADD are comparing it to the libraries listed below
Sorting:
- ☆65Updated 3 years ago
- Easy to get started with molecular dynamics simulation.☆62Updated 7 months ago
- Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term☆29Updated last year
- ☆58Updated 2 years ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆66Updated 6 months ago
- A novel graph neural network strategy with the Vina distance optimization terms to predict protein-ligand binding affinity☆31Updated last year
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆63Updated 7 months ago
- ☆41Updated 2 years ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆55Updated 2 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆29Updated 3 years ago
- ☆32Updated last year
- implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking☆70Updated 10 months ago
- ☆82Updated 2 years ago
- ☆41Updated 10 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆43Updated 2 years ago
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆14Updated 2 years ago
- ☆33Updated 3 years ago
- My first ever repository, some notebooks useful, others sucks. Topics include file format conversion with obabel, docking with Auto Dock,…☆26Updated 3 months ago
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆79Updated 10 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆58Updated this week
- Scripts for virtual screening, cross docking and protein relax using Schrödinegr and Rosetta☆85Updated 9 months ago
- 好的CADD教程，资源总结☆25Updated last year
- my own studied materials and scripts☆59Updated 2 weeks ago
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- ☆30Updated 2 years ago
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆87Updated 4 months ago
- ☆28Updated 2 years ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆55Updated 3 months ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆47Updated 2 years ago
- ☆75Updated 2 years ago