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- Title
Sampling and Mapping Chemical Space with Extended Similarity Indices.
- Authors
López-Pérez, Kenneth; López-López, Edgar; Medina-Franco, José L.; Miranda-Quintana, Ramón Alain
- Abstract
Visualization of the chemical space is useful in many aspects of chemistry, including compound library design, diversity analysis, and exploring structure–property relationships, to name a few. Examples of notable research areas where the visualization of chemical space has strong applications are drug discovery and natural product research. However, the sheer volume of even comparatively small sub-sections of chemical space implies that we need to use approximations at the time of navigating through chemical space. ChemMaps is a visualization methodology that approximates the distribution of compounds in large datasets based on the selection of satellite compounds that yield a similar mapping of the whole dataset when principal component analysis on a similarity matrix is performed. Here, we show how the recently proposed extended similarity indices can help find regions that are relevant to sample satellites and reduce the amount of high-dimensional data needed to describe a library's chemical space.
- Subjects
DRUG discovery; CHEMICAL libraries; PRINCIPAL components analysis; DATA visualization; NATURAL products; DRUGGED driving
- Publication
Molecules, 2023, Vol 28, Issue 17, p6333
- ISSN
1420-3049
- Publication type
Article
- DOI
10.3390/molecules28176333