bowen-gao / SIULinks
SIU: A Million-Scale Structural Small Molecule-Protein Interaction Dataset for Unbiased Bioactivity Prediction
☆17Updated 11 months ago
Alternatives and similar repositories for SIU
Users that are interested in SIU are comparing it to the libraries listed below
Sorting:
- ☆40Updated 7 months ago
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆14Updated 2 years ago
- ☆38Updated last year
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆49Updated 3 months ago
- Autoregressive fragment-based diffusion for target-aware ligand design☆32Updated last year
- A scoring function model based on 3D convolutional neural network for protein-ligand binding affinity prediction.☆17Updated 4 years ago
- ☆28Updated 3 years ago
- ☆41Updated 9 months ago
- ☆22Updated 2 years ago
- ☆32Updated 2 years ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆46Updated 7 months ago
- PoseX: A Molecular Docking Benchmark☆61Updated 6 months ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 3 years ago
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆30Updated last year
- Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design☆20Updated 2 years ago
- Molecule Optimization via Fragment-based Generative Models☆43Updated 2 years ago
- Folding-Docking-Affinity framework for protein-ligand affinity prediction☆28Updated 9 months ago
- Fragment-based Molecular Expansion☆27Updated 2 years ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆14Updated last year
- ☆31Updated 4 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆84Updated last month
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆43Updated last year
- Interface-aware molecular generative framework for protein-protein interaction modulators☆18Updated last year
- ☆26Updated last year
- ☆41Updated last month
- ICLR 2025 paper: 3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery☆27Updated 8 months ago
- ☆17Updated last year
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆34Updated last year
- Interpretable AI pipeline improving binding predictions for novel protein targets and ligands☆32Updated last year
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆31Updated last week