BeckResearchLab / PyMolSARLinks
A Python toolkit to compute molecular features and predict activities and properties of small molecules
☆21Updated 3 years ago
Alternatives and similar repositories for PyMolSAR
Users that are interested in PyMolSAR are comparing it to the libraries listed below
Sorting:
- PyMOL Plugin for displaying polar contacts☆17Updated 6 years ago
- MD pharmacophores and virtual screening☆34Updated last year
- ☆27Updated 4 years ago
- Snippets for common computer-aided drug design tasks☆10Updated 8 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated 2 years ago
- ChEMBL Similarity Search☆17Updated 4 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- ☆10Updated 6 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 3 years ago
- ☆17Updated last year
- ☆37Updated 3 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆30Updated 9 months ago
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆24Updated 7 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆53Updated last week
- Computational Chemistry Workflows☆56Updated 3 years ago
- Cloud-based Drug Binding Structure Prediction☆42Updated last week
- ☆31Updated 7 months ago
- RDKit code for the JCIM article☆17Updated 12 years ago
- An implementation of the Solubility Forecast Index (SFI)☆23Updated last month
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆24Updated 3 years ago
- ☆28Updated 6 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- ☆10Updated 6 years ago
- Protein-Ligand Interaction Fingerprints☆21Updated 4 years ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆61Updated 2 months ago
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆29Updated 4 years ago
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 4 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated 2 months ago