CyberCatQ / pyCADD
A python package for computer-aid drug design.
☆34Updated 7 months ago
Alternatives and similar repositories for pyCADD:
Users that are interested in pyCADD are comparing it to the libraries listed below
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆55Updated last year
- Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term☆27Updated 4 months ago
- ☆62Updated 2 years ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆85Updated 2 weeks ago
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆15Updated last year
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆18Updated last year
- Easy to get started with molecular dynamics simulation.☆55Updated last month
- Integrative modeling of PROTAC-mediated ternary complex☆26Updated 2 years ago
- Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction☆32Updated last year
- ☆71Updated last year
- ☆38Updated last year
- scripts to find PBD structures for cancer driver proteins☆31Updated 2 months ago
- Structure-based self-supervised learning enables ultrafast prediction of stability changes upon mutations☆56Updated 2 months ago
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆68Updated 3 weeks ago
- ☆33Updated 3 years ago
- ☆33Updated last year
- ☆38Updated 4 years ago
- Code and data used in https://doi.org/10.1101/2021.08.01.454656☆53Updated 2 years ago
- ☆18Updated 2 years ago
- ☆43Updated 7 months ago
- Fully automated high-throughput MD pipeline☆60Updated 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, …☆57Updated 5 months ago
- Scripts for virtual screening, cross docking and protein relax using Schrödinegr and Rosetta☆75Updated 2 weeks ago
- ☆85Updated 2 months ago
- ☆33Updated last month
- ☆27Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆44Updated last year
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆50Updated last month
- A foundation model approach to guide antimicrobial peptide design in the era of artificial intelligence driven scientific discovery☆27Updated this week
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆62Updated 5 months ago