ncats / herg-ml
☆16Updated 2 years ago
Alternatives and similar repositories for herg-ml:
Users that are interested in herg-ml are comparing it to the libraries listed below
- RDKit code for the JCIM article☆16Updated 11 years ago
- ☆23Updated 4 months ago
- ☆32Updated 4 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆10Updated 6 years ago
- Protein-Ligand Interaction Fingerprints☆19Updated 4 years ago
- ☆13Updated 3 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆37Updated last year
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆14Updated 4 years ago
- Tool for mining structure-property relationships from chemical datasets☆15Updated 4 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆25Updated last week
- Python API for Pharmer☆11Updated 5 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- ☆9Updated 3 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 2 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- An implementation of the Solubility Forecast Index (SFI)☆20Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- ☆19Updated 2 years ago
- ☆17Updated last year
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- ☆28Updated last year
- Generative RNN for molecule de novo design☆18Updated 3 years ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆19Updated 6 months ago
- 3D diverse conformers generation using rdkit☆24Updated 3 years ago
- ☆18Updated 2 months ago
- ☆26Updated 2 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆34Updated 4 years ago