The library designed using common molecular parameters of antibacterial gruds, enriched with compounds similar to well known and highly potent actives
12 730 compounds
Comparison of the molecular properties of the known antibacterials with those of other drugs showed a huge difference in polarity of the molecules. Antibacterials tend to have much higher PSA when compared to drugs of similar surface area. Using filters of relative PSA > 35%, MW lower than 450 Da (14 HA), and ClogD 7.4 < 1 we prepared a library of compounds which structures were rich in ionizable moieties such as zwitterions, carboxylic groups, as well as in multiple pharmacophores: OH, -SO2NH2, -CONH2, and -NHCONH-.