论文信息 - Virtual Screening and QSAR Formulations for Crystal Chemistry

Virtual Screening and QSAR Formulations for Crystal Chemistry

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 crystalchemistry 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.

Krishna Rajan | Changwon Suh | K. Rajan | C. Suh

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