CyberCatQ / pyCADDLinks
A python package for computer-aid drug design.
☆36Updated 3 weeks ago
Alternatives and similar repositories for pyCADD
Users that are interested in pyCADD are comparing it to the libraries listed below
Sorting:
- Easy to get started with molecular dynamics simulation.☆60Updated 3 months ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆56Updated 2 months ago
- ☆62Updated 2 years ago
- Scripts for virtual screening, cross docking and protein relax using Schrödinegr and Rosetta☆81Updated 5 months ago
- ☆32Updated 3 years ago
- Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term☆29Updated 9 months ago
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆63Updated 2 months ago
- implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking☆69Updated 5 months ago
- ☆77Updated last year
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆54Updated last year
- ☆30Updated last year
- Integrative modeling of PROTAC-mediated ternary complex☆27Updated 3 years ago
- Some tutorials on how to use AMBER simulation package. Especially for Amber22+AmberTools23.☆19Updated last week
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆14Updated last year
- ☆57Updated 2 years ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- ☆33Updated last year
- ☆39Updated 5 months ago
- CHAPERONg: An automated pipeline for GROMACS MD simulations and trajectory analyses☆51Updated last month
- ☆19Updated last year
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆77Updated 3 weeks ago
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆72Updated 5 months ago
- ☆39Updated last year
- ☆69Updated last year
- Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction☆34Updated 2 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆46Updated 2 years ago
- Simple protein-ligand complex simulation with OpenMM☆87Updated 2 years ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆52Updated 3 months ago
- ☆60Updated last week