YuYaoYang2333 / SyntaLinker
Automatic Fragment Linking with Deep Conditional Transformer Neural Networks
☆52Updated 2 years ago
Related projects ⓘ
Alternatives and complementary repositories for SyntaLinker
- ☆56Updated 8 months ago
- ☆24Updated 2 years ago
- ☆56Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆43Updated last year
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 3 years ago
- ☆43Updated 2 years ago
- ☆25Updated 4 years ago
- ☆26Updated 7 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆38Updated 10 months ago
- 3D ligand-based pharmacophore modeling☆46Updated last year
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆22Updated 10 months ago
- ☆15Updated 2 years ago
- ☆50Updated 11 months ago
- ☆14Updated 2 years ago
- FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …☆36Updated 3 years ago
- The graph-convolutional neural network for pka prediction☆66Updated 10 months ago
- ☆26Updated last year
- An open library to work with pharmacophores.☆37Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆21Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆40Updated 4 months ago
- ☆71Updated last year
- ☆18Updated last year
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- Code for training machine learning model for reaction condition prediction☆37Updated 4 years ago
- ☆21Updated 2 years ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆51Updated 2 weeks ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆79Updated 3 years ago
- ☆16Updated 2 years ago
- ☆32Updated last year
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆82Updated last week