ninglab / DiffSMolLinks
☆41Updated 5 months ago
Alternatives and similar repositories for DiffSMol
Users that are interested in DiffSMol are comparing it to the libraries listed below
Sorting:
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆46Updated 6 months ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆66Updated 5 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆43Updated last year
- A universal structure-directed lead optimization☆63Updated 9 months ago
- ☆81Updated last year
- ☆41Updated 9 months ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆54Updated 2 years ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆39Updated 2 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆83Updated 5 months ago
- De novo drug design with deep interactome learning☆41Updated 6 months ago
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆84Updated 2 months ago
- ☆32Updated 2 years ago
- ☆70Updated 2 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆83Updated 3 weeks ago
- Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction☆34Updated 2 years ago
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆14Updated 2 years ago
- Kinase–drug binding prediction with calibrated uncertainty quantification☆23Updated last year
- ☆56Updated 9 months ago
- Fragment-based Molecular Expansion☆27Updated last year
- my own studied materials and scripts☆58Updated 2 months ago
- ☆61Updated 2 years ago
- Boltzina: Efficient and Accurate Virtual Screening via Docking-Guided Binding Prediction with Boltz-2☆74Updated 3 weeks ago
- POLYGON VAE For de novo Polypharmacology☆42Updated 9 months ago
- ☆27Updated last year
- ☆28Updated 2 years ago
- Diffusion model based protein-ligand flexible docking method☆116Updated last year
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- ☆42Updated last year
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆29Updated 9 months ago
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆28Updated 7 months ago