CyberCatQ / pyCADDLinks
A python package for computer-aid drug design.
☆35Updated last week
Alternatives and similar repositories for pyCADD
Users that are interested in pyCADD are comparing it to the libraries listed below
Sorting:
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆53Updated last year
- Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term☆28Updated 6 months ago
- Easy to get started with molecular dynamics simulation.☆56Updated 2 weeks ago
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆59Updated 2 months ago
- ☆38Updated last year
- 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
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆53Updated last month
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆14Updated last year
- ☆33Updated last year
- scripts to find PBD structures for cancer driver proteins☆31Updated 4 months ago
- ☆28Updated 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
- Fully automated high-throughput MD pipeline☆61Updated last week
- Code and data used in https://doi.org/10.1101/2021.08.01.454656☆53Updated 3 years ago
- Scripts for virtual screening, cross docking and protein relax using Schrödinegr and Rosetta☆76Updated 2 months ago
- List of papers about Peptide research using Deep Learning☆25Updated 2 months ago
- Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"☆55Updated 6 months ago
- implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking☆65Updated 2 months ago
- ☆62Updated 2 years ago
- Graph variational encoders for drug engineering and potentiation☆29Updated last year
- AutoDock CrankPep for peptide and disordered protein docking☆50Updated 4 years ago
- My first ever repository, some notebooks useful, others sucks. Topics include file format conversion with obabel, docking with Auto Dock,…☆26Updated 3 years ago
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆18Updated last year
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆69Updated 2 months ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆44Updated 2 years ago
- Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction☆34Updated last year
- Integrative modeling of PROTAC-mediated ternary complex☆27Updated 3 years ago
- 好的CADD教程,资源总结☆24Updated last year
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- ☆43Updated 9 months ago