shukai1997 / VSDS-VD
benchmarking AI-powered docking methods from the perspective of virtual screening
☆19Updated 3 months ago
Alternatives and similar repositories for VSDS-VD:
Users that are interested in VSDS-VD are comparing it to the libraries listed below
- ☆31Updated 4 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆23Updated last week
- ☆21Updated 5 months ago
- Benchmarking code accompanying the release of `bioemu`☆18Updated last month
- Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction☆32Updated last year
- Highly accurate and efficient deep learning paradigm for full-atom protein loop modeling with KarmaLoop☆11Updated 9 months ago
- ☆27Updated 10 months ago
- ☆32Updated 2 years ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆27Updated last week
- scripts to find PBD structures for cancer driver proteins☆31Updated last month
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆16Updated last year
- Code of “Multi-Modal Deep Learning Enables Ultrafast and Accurate Annotation of Enzymatic Active Sites”☆30Updated 3 weeks ago
- ☆23Updated 4 months ago
- Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.☆27Updated last year
- ☆33Updated last week
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 5 months ago
- ☆28Updated 2 years ago
- ☆17Updated 3 months ago
- Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term☆27Updated 4 months ago
- ☆23Updated 8 months ago
- ☆32Updated 9 months ago
- Kinase–drug binding prediction with calibrated uncertainty quantification☆23Updated last year
- ☆31Updated last year
- 3D equivariant graph transformer for all-atom refinement of protein tertiary structures☆25Updated last year
- FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer☆29Updated 5 months ago
- ☆23Updated 2 years ago
- Novel estimator for the change in stability upon point mutation in monomeric and multimeric proteins.☆44Updated 3 months ago
- ☆19Updated 2 years ago
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆14Updated 4 months ago
- Official implementation for paper: A foundation model for protein-ligand affinity prediction through Jointly optimizing virtual screening…☆16Updated 3 weeks ago