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3D-QSAR.com

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.


What's new?
- 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

Applications

Features

  1. Molecular editor
  2. Generation of 3D conformations from scratch with multiple methods
  3. ligand-based molecular alignments
  4. 3D QSAR (CoMFA like) modeling
  5. 3D Molecule viewer
  6. Molecular docking with multiple engines
  7. Comparative Molecular Binding Energy modeling (COMBINE)
  8. structure-based alignment

  9. name to mol and mol to name [soon]
  10. scoring functions [soon]
  11. proteochemometric [soon]
  12. QSAR [soon]
  13. Classification Methods [soon]
  14. Graph Neural Networks [soon]

References

  1. 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
  2. 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
  3. Ragno, R. www.3d-qsar.com: A Portal to Build 3-D QSAR Models. Proceedings 2019, 22, 76.

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