Comparing and Quantifying the Chemical “Beauty” of Molecules

When: Tuesday, 2013-Mar-12, 11h30-12h00
Where: FCUL-DI, room C6.3.38
Presenter: Ana Teixeira

Ascertaining the similarity amongst molecules is a fundamental problem in cheminformatics. Given that similar molecules tend to have similar physico-chemical and biological properties, the notion of molecular similarity plays an important role in exploration of molecular structural space, query-retrieval in molecular databases, and in structure-property/activity modeling. Similarity is subjective and relies upon comparative judgments—there is no absolute standard of similarity, rather “like beauty, it is in the eye of the beholder”. Because of this subjectivity it is difficult to develop methods for unambiguously computing the similarities of large sets of molecules.

How similar is a given molecule to another? How do we quantify similarity? How do we decide when molecules are similar? We will discuss these questions using different examples. Finally, I will give an overview on the main existing methods to quantify structural similarity of molecules, including an outline of the method developed in the context of my work.

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