Shihang-Wang-58 / DeepSA
A Deep-learning Driven Predictor of Compound Synthesis Accessibility
☆27Updated 3 months ago
Alternatives and similar repositories for DeepSA:
Users that are interested in DeepSA are comparing it to the libraries listed below
- Graph variational encoders for drug engineering and potentiation☆29Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆56Updated 2 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆24Updated last year
- ☆19Updated 2 years ago
- A universal structure-directed lead optimization☆32Updated last week
- ☆27Updated last week
- ☆57Updated last year
- ☆24Updated 2 years ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆49Updated 3 weeks ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆27Updated last week
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 5 months ago
- ☆15Updated 2 years ago
- ☆26Updated 11 months ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆42Updated 9 months ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆38Updated this week
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated last year
- structure-based explanation methods☆25Updated 11 months ago
- ☆22Updated 7 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆41Updated last year
- my own studied materials and scripts☆47Updated last week
- 3D_Molecular_Generation☆85Updated 4 months ago
- ☆56Updated last year
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆23Updated last week
- Official implementation for paper: A foundation model for protein-ligand affinity prediction through Jointly optimizing virtual screening…☆16Updated 3 weeks ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆49Updated last week
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- ☆23Updated 8 months ago
- ☆38Updated last year
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆19Updated 3 months ago