pzc / herg_chembl_jcim
RDKit code for the JCIM article
☆16Updated 11 years ago
Alternatives and similar repositories for herg_chembl_jcim:
Users that are interested in herg_chembl_jcim are comparing it to the libraries listed below
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Updated 6 years ago
- ☆13Updated 3 years ago
- Python API for Pharmer☆12Updated 5 years ago
- ☆25Updated 5 years ago
- ☆26Updated 2 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆26Updated 2 years ago
- ☆19Updated 2 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- 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
- ☆16Updated 2 years ago
- Tool for mining structure-property relationships from chemical datasets☆16Updated 5 months ago
- ☆18Updated 3 months ago
- Protein-Ligand Interaction Fingerprints☆19Updated 4 years ago
- ☆32Updated 4 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆25Updated 3 weeks ago
- ☆17Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆24Updated 3 weeks ago
- ☆10Updated 5 years ago
- RF-Score-VS binary☆31Updated 6 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 3 years ago
- blogpost notebooks☆20Updated 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 4 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆38Updated last year
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆9Updated 5 months ago
- An implementation of the Solubility Forecast Index (SFI)☆21Updated 2 years ago
- ☆9Updated 3 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 4 years ago