Abstract
In this paper, we demonstrate how partial least squares multivariate analysis can be used to develop a Quantitative Structure-Activity Relationship (QSAR). The analysis is applied to the prediction of bulk modulus based on a combinatorial analysis of crystal-chemistry descriptors used in ab-initio calculations. The value of developing these QSAR formulations based on theoretical calculations is discussed in the context of its value as a screening tool for "virtual" compounds and chemistry.
| Original language | English |
|---|---|
| Pages (from-to) | 114-119 |
| Number of pages | 6 |
| Journal | QSAR and Combinatorial Science |
| Volume | 24 |
| Issue number | 1 |
| DOIs | |
| State | Published - Feb 2005 |
Keywords
- Ab-initio
- Crystal chemistry
- Modulus
- Partial least squares (PLS)
- QSAR
Fingerprint
Dive into the research topics of 'Virtual screening and QSAR formulations for crystal chemistry'. Together they form a unique fingerprint.Cite this
- APA
- Author
- BIBTEX
- Harvard
- Standard
- RIS
- Vancouver