Determining Molecular Similarity for Drug Discovery using the Wavelet Riemannian Metric

Discerning the similarity between two molecules is a challenging problem in drug discovery as well as in molecular biology. The importance of this problem is due to the fact that the biochemical characteristics of a molecule are closely related to its structure. Therefore molecular similarity is a key notion in investigations targeted at understanding existing molecules as well as in guiding the synthesis of new molecules. Additionally, the notion of molecular similarity plays a central role in structure query-retrieval. This paper presents a Wavelet-based Riemannian metric for determining molecular similarity. The proposed metric extends traditional molecular similarity measures in terms of its ability to capture and compare nonlinear molecular descriptors, thus allowing more accurate characterization of the true nature of the factors involved. Furthermore, owing to its metric properties and wavelet nature, this similarity measure supports highly efficient query-retrieval strategies....

• Type: Conference
• Year: 2006
• Where: BIBE
• Authors: Elinor Velasquez, Emmanuel R. Yera, Rahul Singh
• Keywords: BIBE 2006, Bioinformatics, Molecular Similarity, Similarity Measure, Wavelet-based Riemannian Metric