Аннотация:The goal of this work is to provide an overview of Qspr studies in metal com-
plexation and extraction and to discuss under which conditions Qspr modeling
may become a valuable tool for computer-aided design of new metal binders. Early
empirical correlations will be analyzed here only for comparison with “regular”
Qsprs.
This paper is organized according to the following. In the first two sections, we
briefly describe the methods of obtaining and validation of predictive structure-
property models and give some information about existing databases on metal com-
plexation and extraction. The main section is devoted to the analysis of empirical
correlations and Qspr models developed for metal complexation and extraction.
Finally, two examples of computer-aided (in silico) design of new extractants are
reported.