BFeng14 / ActFoundLinks
Official implementation for ActFound (Nature Machine Intelligence): A bioactivity foundation model using pairwise meta-learning
☆42Updated 7 months ago
Alternatives and similar repositories for ActFound
Users that are interested in ActFound are comparing it to the libraries listed below
Sorting:
- ☆35Updated 2 months ago
- ☆34Updated this week
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- A novel graph neural network strategy with the Vina distance optimization terms to predict protein-ligand binding affinity☆31Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆34Updated last month
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆14Updated last year
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆22Updated 3 weeks ago
- Kinase–drug binding prediction with calibrated uncertainty quantification☆23Updated last year
- Graph variational encoders for drug engineering and potentiation☆29Updated last year
- ☆38Updated last year
- ☆37Updated 2 months ago
- Interpretable AI pipeline improving binding predictions for novel protein targets and ligands☆39Updated last year
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆53Updated 2 weeks ago
- ☆45Updated 3 weeks ago
- ☆15Updated 2 years ago
- ☆42Updated last year
- POLYGON VAE For de novo Polypharmacology☆35Updated 3 months ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆18Updated last year
- Official implementation for paper: A foundation model for protein-ligand affinity prediction through Jointly optimizing virtual screening…☆18Updated last week
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 7 months ago
- ☆41Updated this week
- HELM-GPT: de novo macrocyclic peptide design using generative pre-trained transformer☆24Updated 11 months ago
- ☆56Updated last year
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆53Updated last year
- Optimization of binding affinities in chemical space for drug discovery☆36Updated 2 years ago
- A bi-directional attention neural network for compound–protein interaction and binding affinity prediction.☆30Updated 2 years ago
- ☆20Updated 2 years ago
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆46Updated 3 weeks ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆67Updated this week
- MGA☆43Updated 4 years ago