Descriptor distribution for top QSAR models.

Abstract

<p>Distribution of chemical descriptors (black) and their respective average absolute coefficient magnitudes (black), in top models for <i>S</i>. <i>typhimurium</i> (A) and <i>L</i>. <i>monocytogenes</i> (B). Descriptor distribution normalized to the total number of models observed for each bacteria. (C) Descriptor distribution (black) and average absolute coefficient magnitudes (grey) based on previously created models against <i>E</i>. <i>coli</i>.[<a href="http://www.plosone.org/article/info:doi/10.1371/journal.pone.0189580#pone.0189580.ref033" target="_blank">33</a>] Most descriptors are in canonical SMILES, using single letters to represent atoms in a molecule, “*” denote any atom, “‘“ represent potential atoms, “()” represent branches in a molecule, numbers represent joining points in ring structures, “=“ represent double bonds, and lower case letters are atoms involved in aromatic strucutres. (D) Distribution of descriptor types across all top models. Descriptors that were pertinent to multiple bins were included in all potential bins.</p

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