Build predictive models
using a simple and intuitive
interface on any device.
Welcome to www.3D-QSAR.com
Version 2 has arrived!Dear User, in order to give you a better experience with www.3D-QSAR.com platform we designed a brand new graphic interface. Old version will still be available for a while but we suggest to get used to the new one.
- We introduced push up notifications that tell you when a process has finished!
- Faster pages!
- New Interactive plots!
- New molecule editor!
- And many other features arriving
- Molecular editor
- Generation of 3D conformations from scratch with multiple methods
- ligand-based molecular alignments
- 3D QSAR (CoMFA like) modeling
- 3D Molecule viewer
- Molecular docking with multiple engines
- Comparative Molecular Binding Energy modeling (COMBINE)
- structure-based alignment
- name to mol and mol to name [soon]
- scoring functions [soon]
- proteochemometric [soon]
- QSAR [soon]
- Classification Methods [soon]
- Graph Neural Networks [soon]
- Rino Ragno, Valeria Esposito, Martina Di Mario, Stefano Masiello, Marco Viscovo, and Richard D. Cramer, Teaching and Learning Computational Drug Design: Student Investigations of 3D Quantitative Structure–Activity Relationships through Web Applications. Journal of Chemical Education 2020 97 (7), 1922-1930
- Ragno, R., www.3d-qsar.com: a web portal that brings 3-D QSAR to all electronic devices — the Py-CoMFA web application as tool to build models from pre-aligned datasets. Journal of Computer-Aided Molecular Design 2019
- Ragno, R. www.3d-qsar.com: A Portal to Build 3-D QSAR Models. Proceedings 2019, 22, 76.