ChemMaps: Towards an approach for visualizing the chemical space based on adaptive satellite compounds [version 1; referees: 1 approved, 2 approved with reservations]

5 years ago

ChemMaps: Towards an approach for visualizing the chemical space based on adaptive satellite compounds [version 1; referees: 1 approved, 2 approved with reservations]

J. Jesús Naveja, José L. Medina-Franco

We present a novel approach called ChemMaps for visualizing chemical space based on the similarity matrix of compound datasets generated with molecular fingerprints’ similarity. The method uses a ‘satellites’ approach, where satellites are, in principle, molecules whose similarity to the rest of the molecules in the database provides sufficient information for generating a visualization of the chemical space. Such an approach could help make chemical space visualizations more efficient. We hereby describe a proof-of-principle application of the method to various databases that have different diversity measures. Unsurprisingly, we found the method works better with databases that have low 2D diversity. 3D diversity played a secondary role, although it becomes increasingly relevant as 2D diversity increases. For less diverse datasets, taking as few as 25% satellites seems to be sufficient for a fair depiction of the chemical space. We propose to iteratively increase the satellites number by a factor of 5% relative to the whole database, and stop when the new and the prior chemical space correlate highly. This Research Note warrants the full application of this method for several datasets.

Publisher URL: https://f1000research.com/articles/6-1134/v1

DOI: 10.12688/f1000research.12095.1