On drug discovery against infectious diseases and academic medicinal chemistry contributions

• Yves L. Janin

Beilstein J. Org. Chem. 2022, 18, 1355–1378, doi:10.3762/bjoc.18.141

• considering the results of academic as well as industrial screening campaigns. Keywords: antibacterials; frequent hitters; hit to lead chemical library; medicinal chemistry; virtual docking; Introduction The current state of affairs in the academia and two problems for medicinal chemists Across the world

• chemistry culture caused by this lack of academic support. Indeed, virtual docking has yet to demonstrate that it was instrumental in preselecting a really successful hit out of chemical libraries and considering, for instance, anticancer drugs as potential antivirals is barely more relevant than assaying

• approach to identify bioisosteres [70][71] or to undertake scaffold hoping [72] from an actual hit. On the other hand, concerning the virtual docking [73][74] of molecules on structurally characterized targets, past a rather sobering 2010 domesday report [75], a more recent review [76] is noteworthy at the

Back to the future: Why we need enzymology to build a synthetic metabolism of the future

• Tobias J. Erb

Beilstein J. Org. Chem. 2019, 15, 551–557, doi:10.3762/bjoc.15.49

• screened for new catalytic reactions in metabolic retrosynthesis. Further improvements in homology modeling and virtual docking are expected to increase accuracy and throughput, which will help to map and predict the substrate and reactions catalyzed by an enzyme superfamily and its individual members in

Synthesis and in silico screening of a library of β-carboline-containing compounds

• Kay M. Brummond,
• John R. Goodell,
• Matthew G. LaPorte,
• Lirong Wang and
• Xiang-Qun Xie

Beilstein J. Org. Chem. 2012, 8, 1048–1058, doi:10.3762/bjoc.8.117

• them are in accordance with Lipinski’s rules. Virtual docking and ligand-based target evaluations were performed for the β-carboline library compounds and selected synthetic intermediates to assess the therapeutic potential of these small organic molecules. These compounds have been deposited into the