Computational Bioactivity Fingerprint Similarities To Navigate the Discovery of Novel Scaffolds.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of medicinal chemistry"
DOI: 10.1021/acs.jmedchem.1c00234
Abstract: As one of the central tasks of modern medicinal chemistry, scaffold hopping is expected to lead to the discovery of structural novel biological active compounds and broaden the chemical space of known active compounds. Here,… read more here.
Keywords: chemistry; discovery; discovery novel; computational bioactivity ... See more keywords
Discovery of novel DprE1 inhibitors via computational bioactivity fingerprints and structure-based virtual screening.
Sign Up to like & getrecommendations! Published in 2021 at "Acta pharmacologica Sinica"
DOI: 10.1038/s41401-021-00779-1
Abstract: Decaprenylphosphoryl-β-D-ribose oxidase (DprE1) plays important roles in the biosynthesis of mycobacterium cell wall. DprE1 inhibitors have shown great potentials in the development of new regimens for tuberculosis (TB) treatment. In this study, an integrated molecular… read more here.
Keywords: dpre1 inhibitors; fingerprints structure; dpre1; bioactivity fingerprints ... See more keywords