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• W1559648857 startingPage "343" @default.
• W1559648857 abstract "Although the concept of similarity has been around since the beginning of human history, its application to chemical systems did not emerge until after theories of chemical matter were developed in the nineteenth century. With the development of quantum mechanics, which laid the foundation for more detailed theories of molecular structure and properties in the early twentieth century, a variety of applications of chemical and molecular similarity began to appear. However, it was not until the advent digital computers and the era of “high-throughput” science that the role of molecular similarity became truly manifest. The power of molecular similarity methods lies in their ability to determine approximate (i.e., non-exact) matches between molecules. However, since the degree of matching is a subjective (but not arbitrary) aspect of human cognition, this is also a weakness because it is not clear how best to determine it. And, as there is no absolute standard with which to compare, there is no means for validating any similarity measure in a completely rigorous manner. A related issue is the fact that the chemical information in molecules can be represented in many different ways, which can be combined with respect to a wide variety of similarity functions or coefficients. This leads to a large number of possible similarity measures that are not invariant to changes in representation or similarity function. Thus, molecules similar with respect to one measure may not be similar with respect to another. This chapter attempts to address these and a number of other issues related to the underlying theory of molecular similarity and its strengths and weaknesses in a unified way. Based on current usage, molecular similarity, even with all of its limitations, remains an important tool in chemical informatics, especially in pharmaceutical research." @default.
• W1559648857 created "2016-06-24" @default.
• W1559648857 creator A5055069582 @default.
• W1559648857 creator A5064025753 @default.
• W1559648857 date "2013-10-21" @default.
• W1559648857 modified "2023-10-01" @default.
• W1559648857 title "MOLECULAR SIMILARITY ANALYSIS" @default.
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