StefanKohlbacher / QuantPharmacophoreLinks
Code available for the quantitative pharmacophores
☆12Updated 3 years ago
Alternatives and similar repositories for QuantPharmacophore
Users that are interested in QuantPharmacophore are comparing it to the libraries listed below
Sorting:
- Python API for Pharmer☆12Updated 6 years ago
- RDKit code for the JCIM article☆17Updated 12 years ago
- ☆17Updated 3 years ago
- Protein-Ligand Interaction Fingerprints☆21Updated 5 years ago
- ☆14Updated 3 years ago
- ☆14Updated 3 years ago
- ☆11Updated 6 years ago
- ☆14Updated 2 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 9 months ago
- An implementation of the Solubility Forecast Index (SFI)☆23Updated 2 months ago
- Kinome-wide structural pocket similarity☆10Updated 3 years ago
- ☆10Updated 4 years ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated last year
- Modeling Tanimoto distributions for RDKit☆18Updated 5 years ago
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Updated 7 years ago
- pains filter using rdktit☆11Updated 10 years ago
- Tool for mining structure-property relationships from chemical datasets☆16Updated last month
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- ☆10Updated 6 years ago
- Generative RNN for molecule de novo design☆20Updated 3 years ago
- Snippets for common computer-aided drug design tasks☆10Updated 8 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 5 years ago
- ☆13Updated 4 years ago
- Official repository for multitask deep learning models.☆20Updated 5 years ago
- ☆11Updated 4 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Updated 5 years ago
- Paper for release☆11Updated 4 years ago
- ☆28Updated last year
- WaterDock-2.0 implementation with Akshay Sridhar☆21Updated 2 years ago