zoecournia / FEPrepareLinks
☆10Updated 4 years ago
Alternatives and similar repositories for FEPrepare
Users that are interested in FEPrepare are comparing it to the libraries listed below
Sorting:
- Snippets for common computer-aided drug design tasks☆10Updated 8 years ago
- ☆11Updated 4 years ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated last year
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 8 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- An implementation of the Solubility Forecast Index (SFI)☆23Updated 2 months ago
- WaterDock-2.0 implementation with Akshay Sridhar☆21Updated 2 years ago
- Kinome-wide structural pocket similarity☆10Updated 3 years ago
- Python API for Pharmer☆12Updated 6 years ago
- PyMOL Plugin for displaying polar contacts☆18Updated 6 years ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆21Updated 3 years ago
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆13Updated 2 years ago
- ☆10Updated 6 years ago
- Program to create tautomers and ionisation states relevant to physiological pH.☆10Updated 8 years ago
- ☆22Updated 11 months ago
- RDKit code for the JCIM article☆17Updated 12 years ago
- ChEMBL Similarity Search☆17Updated 5 years ago
- ☆10Updated 7 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 5 years ago
- Parallelized Open Babel & Autodock suite Pipeline☆24Updated 7 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Updated 5 years ago
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆16Updated last year
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 9 months ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 9 months ago
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 4 years ago
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆30Updated 4 years ago
- ☆13Updated 4 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 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