Novel QSAR and QSPR descriptors?
Creators & Contributors
For the past few weeks I have been working on a review article, which will contain a section with new QSAR/QSPR descriptors published in the period 2000-now. Here are a few:
- 2001: oxygen paths of length 3 10.1021/ci000116e
- 2002: a molecular shape descriptor 10.1021/ci000100o
- 2003: molecular signature 10.1021/ci020345w
- 2004: 4D-fingerprint 10.1021/ci049898s
- 2005: summed NMR shift difference 10.1021/ci049643e
If you know additional new descriptors, or feel like discussion one or more of the above, please leave a comment.
Additional details
Description
For the past few weeks I have been working on a review article, which will contain a section with new QSAR/QSPR descriptors published in the period 2000-now.
Identifiers
- UUID
- 07ef1c2a-ba78-4809-b2d8-3ef3c98307a6
- GUID
- https://doi.org/10.59350/tsanv-nyz36
- URL
- https://chem-bla-ics.linkedchemistry.info/2006/02/24/novel-qsar-and-qspr-descriptors_24.html
Dates
- Issued
-
2006-02-24T00:00:00
- Updated
-
2025-02-16T00:00:00
References
- Randić, M., & Basak, S. C. (2001). A New Descriptor for Structure−Property and Structure−Activity Correlations. Journal of Chemical Information and Computer Sciences, 41(3), 650–656. https://doi.org/10.1021/ci000116e
- Mansfield, M. L., Covell, D. G., & Jernigan, R. L. (2002). A New Class of Molecular Shape Descriptors. 1. Theory and Properties. Journal of Chemical Information and Computer Sciences, 42(2), 259–273. https://doi.org/10.1021/ci000100o
- Faulon, J.-L., Visco, D. P., & Pophale, R. S. (2003). The Signature Molecular Descriptor. 1. Using Extended Valence Sequences in QSAR and QSPR Studies. Journal of Chemical Information and Computer Sciences, 43(3), 707–720. https://doi.org/10.1021/ci020345w
- Senese, C. L., Duca, J., Pan, D., Hopfinger, A. J., & Tseng, Y. J. (2004). 4D-Fingerprints, Universal QSAR and QSPR Descriptors. Journal of Chemical Information and Computer Sciences, 44(5), 1526–1539. https://doi.org/10.1021/ci049898s
- Schnackenberg, L. K., & Beger, R. D. (2005). Whole-Molecule Calculation of Log P Based on Molar Volume, Hydrogen Bonds, and Simulated13C NMR Spectra. Journal of Chemical Information and Modeling, 45(2), 360–365. https://doi.org/10.1021/ci049643e