Virtual Screening and QSAR Formulations for Crystal Chemistry

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.