Evaluating the density of organic compounds at variable temperatures by a norm descriptor-based QSPR model
A robust QSPR model using norm indices is developed by MLR method to predict the density of organic compounds across a wide temperature range. Strict validation identifies extrapolation boundaries of the descriptors and ensures prediction accuracy.
Authors
- Qiaoyan Shang
- Fangyou Yan (ORCID: https://orcid.org/0000-0001-6165-4110)
- Yin‐Ning Zhou (ORCID: https://orcid.org/0000-0003-3509-3983)
- Yu Gu (ORCID: https://orcid.org/0000-0001-6032-4558)
- Qiang Wang (ORCID: https://orcid.org/0000-0002-5248-6466)
- Qingzhu Jia
- Yueji Wang
Institutions
- Tianjin University of Science and Technology (CN)
- Shanghai Jiao Tong University (CN)
Publication Details
- Journal
- Molecular Systems Design & Engineering
- Published
- 2025-01-01
- DOI
- https://doi.org/10.1039/d5me00035a
- Citations
- 1
- Primary Topic
- Computational Drug Discovery Methods
- Type
- article
- Field-Weighted Citation Impact
- 1.50