iwatobipen / QSAR_TOOLBOX
tools for building qsar models
☆14Updated 5 years ago
Related projects ⓘ
Alternatives and complementary repositories for QSAR_TOOLBOX
- An implementation of the Solubility Forecast Index (SFI)☆19Updated 2 years ago
- ☆27Updated 3 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- ChEMBL Similarity Search☆17Updated 3 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆34Updated last year
- A middleware python tool for computational drug discovery on HPC architectures☆9Updated 8 months ago
- ☆33Updated 8 months ago
- ☆32Updated 3 years ago
- Tool for mining structure-property relationships from chemical datasets☆16Updated this week
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆17Updated 3 weeks ago
- Python API for Pharmer☆11Updated 5 years ago
- Shape-based alignment of molecules using 3D point-based representation☆18Updated 8 months ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 2 years ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆10Updated 7 months ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆31Updated 10 months ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 4 years ago
- ☆13Updated 3 years ago
- ☆9Updated 3 years ago
- Dynamic pharmacophore modeling of molecular interactions☆31Updated 6 months ago
- Automate MD associated calculations☆29Updated 3 weeks ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features☆15Updated 5 months ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆22Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆24Updated 6 months ago
- ☆11Updated 3 years ago
- ☆17Updated 9 months ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆22Updated 2 years ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆12Updated last week
- ☆18Updated 2 years ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆11Updated 6 years ago
- Computational Chemistry Workflows☆52Updated 2 years ago