wzxxxx / Substructure-Mask-ExplanationLinks
structure-based explanation methods
☆26Updated last year
Alternatives and similar repositories for Substructure-Mask-Explanation
Users that are interested in Substructure-Mask-Explanation are comparing it to the libraries listed below
Sorting:
- Graph variational encoders for drug engineering and potentiation☆29Updated last year
- a multi-property optimization method.☆33Updated 6 months ago
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆29Updated last year
- K-BERT for molecular property prediction.☆30Updated 2 years ago
- 3D_Molecular_Generation☆92Updated 7 months ago
- MGA☆43Updated 4 years ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆61Updated 11 months ago
- ☆17Updated 2 years ago
- ☆18Updated 6 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆68Updated 2 weeks ago
- Retrosynthetic prediction with Atom Environments☆37Updated 2 years ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆54Updated 3 months ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆53Updated last month
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆25Updated 3 months ago
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆22Updated last month
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆20Updated 2 years ago
- ☆36Updated 3 months ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆31Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆34Updated 2 weeks ago
- ☆57Updated 2 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆42Updated last year
- ☆38Updated last year
- ☆12Updated 6 months ago
- ☆21Updated last year
- ☆32Updated 2 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆44Updated 2 years ago
- ☆60Updated last year
- ☆27Updated last year
- ☆24Updated 2 years ago
- ☆43Updated last year