ml-jku / lsc
Large-scale comparison of machine learning methods for drug target prediction on ChEMBL
☆34Updated 4 years ago
Related projects ⓘ
Alternatives and complementary repositories for lsc
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆67Updated 3 years ago
- ☆36Updated 3 years ago
- ☆37Updated 4 years ago
- ☆27Updated 2 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆78Updated 4 years ago
- Molecular vectorization and batch generation☆51Updated 3 years ago
- ☆45Updated 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
- Optimization of binding affinities in chemical space for drug discovery☆36Updated last year
- A Recurrent Neural Network implementation that uses SMILES strings to generate molecules from GDB-13☆28Updated 5 years ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆49Updated last year
- MoleculeNet benchmark dataset & MolMapNet dataset☆61Updated 2 years ago
- Implementation of MolSearch paper☆22Updated last year
- ☆67Updated 2 years ago
- ☆17Updated 4 years ago
- ☆18Updated 3 years ago
- ☆35Updated 3 years ago
- pythonic interface to virtual screening software☆86Updated last year
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆53Updated 4 years ago
- ☆44Updated 3 years ago
- ☆31Updated 6 years ago
- Machine Learning Designs Non-Hemolytic Antimicrobial Peptides☆30Updated 3 years ago
- ☆25Updated 4 years ago
- Python for chemoinformatics☆50Updated 5 years ago
- Three-dimensional force fields fingerprints☆28Updated 2 years ago
- 2018 RDKit UGM☆14Updated 6 years ago
- Predicting or pretending: artificial intelligence for protein-ligand interactions lack of sufficiently large and unbiased datasets☆12Updated 3 years ago
- Retrosynthesis by template prediction (a la Segler and Waller)☆29Updated 6 years ago
- graph generative model for molecule☆37Updated 4 years ago