Cheminformatics-based enumeration and analysis of large libraries of macrolide scaffolds.

ABSTRACT: We report on the development of a cheminformatics enumeration technology and the analysis of a resulting large dataset of virtual macrolide scaffolds. Although macrolides have been shown to have valuable biological properties, there is no ready-to-screen virtual library of diverse macrolides in the public domain. Conducting molecular modeling (especially virtual screening) of these complex molecules is highly relevant as the organic synthesis of these compounds, when feasible, typically requires many synthetic steps, and thus dramatically slows the discovery of new bioactive macrolides. Herein, we introduce a cheminformatics approach and associated software that allows for designing and generating libraries of virtual macrocycle/macrolide scaffolds with user-defined constitutional and stru

SUBMITTER: Zin PPK 

PROVIDER: S-EPMC6755550 | biostudies-literature | 2018 Nov

REPOSITORIES: biostudies-literature