Team-SKI / snippets
Snippets for common computer-aided drug design tasks
☆10Updated 7 years ago
Alternatives and similar repositories for snippets:
Users that are interested in snippets are comparing it to the libraries listed below
- An implementation of the Solubility Forecast Index (SFI)☆20Updated 2 years ago
- ☆9Updated 3 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆18Updated this week
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆19Updated 3 years ago
- ChEMBL Similarity Search☆17Updated 4 years ago
- PyMOL Plugin for displaying polar contacts☆17Updated 6 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆13Updated last year
- In process work on active learning tutorials☆11Updated last year
- ☆13Updated 3 years ago
- ☆10Updated 5 years ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆11Updated 4 months ago
- Python API for Pharmer☆11Updated 5 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 4 years ago
- ☆18Updated 2 months ago
- Program to create tautomers and ionisation states relevant to physiological pH.☆10Updated 7 years ago
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆14Updated 11 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆24Updated last week
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆25Updated last week
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆11Updated 3 weeks ago
- ☆16Updated 2 years ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆19Updated 6 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆23Updated this week
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 3 years ago
- ☆17Updated last year
- ☆12Updated 3 years ago
- Tool for mining structure-property relationships from chemical datasets☆16Updated 4 months ago
- Virtual screening approach for fragments selection and merging to lead-like compounds☆12Updated 3 years ago
- Paper for release