wenhao-gao / askcos_synthesizability
☆27Updated 2 years ago
Related projects ⓘ
Alternatives and complementary repositories for askcos_synthesizability
- ☆36Updated 3 years ago
- ☆67Updated 2 years ago
- ☆37Updated 4 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆30Updated 9 months ago
- Subpocket-based fingerprint for kinase pocket comparison☆31Updated last year
- ☆44Updated 4 years ago
- Protein-Ligand Interaction Fingerprints☆19Updated 3 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated last year
- Optimization of binding affinities in chemical space for drug discovery☆36Updated last year
- ☆28Updated 2 years ago
- Generative RNN for molecule de novo design☆17Updated 2 years ago
- pythonic interface to virtual screening software☆86Updated last year
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆67Updated 3 years ago
- Molecular docking with Alchemical Interaction Grids☆25Updated last month
- ☆28Updated last year
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆59Updated last month
- ☆32Updated 3 years ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆29Updated 4 years ago
- ☆16Updated last year
- Collection of scripts / notebooks to reliably select datasets☆26Updated 9 months ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆20Updated last year
- ☆31Updated 6 years ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆25Updated 2 years ago
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆35Updated 2 years ago
- Synthetic Bayesian Classification☆40Updated 3 years ago
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆18Updated 11 months ago
- ☆30Updated 7 months ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆78Updated 4 years ago
- The code for the QuickVina homepage.☆30Updated 2 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆17Updated last year