Visualization of a Multidimensional Descriptor Space
Héléna A. Gaspar, Igor I. Baskin, Alexandre A. Varnek · ACS symposium series · 2016
In this chapter, we review some concepts and techniques used to visualize chemical compounds represented as objects in a multidimensional descriptor space. Several modern dimensionality reduction techniques are compared with respect to their ability to visualize the data in 2D space, using as example a dataset of acetylcholinesterase inhibitors and their decoys.