Atypical protein kinase C (aPKC) isozymes play opposing roles in oncogenic and tumor-suppressive signaling pathways. These kinases are activated by phosphoinositide-dependent kinase 1 (PDK1) as well as by direct binding of the lipid second messenger sphingosine 1-phosphate (S1P). Here, we found that S1P and PDK1 provid...
LDDM (Large Drug Discovery Model) is introduced, a generative framework that supports a range of drug discovery tasks, including constrained and unconstrained docking, fragment linking and growing, and de novo design, and a programmable design algorithm that enables accurate design of synthetically accessible compounds...
Ilia Igashov, Arne Schneuing, Adrian W. Dobbelstein et al.· bioRxiv· 0 citations
The phenoxypropanol (PP) and bipiperidine (BPP) series stood out as the most promising SARS-CoV-2 antivirals, with integrated analysis of structure–activity relationships, physicochemical parameters, metabolic stability, and interdomain dynamics delineated structural optimization paths for both series.
Alma C. Castañeda-Leautaud, Thomas D. Bannister, Eunjung Kim et al.· Chemical Science· 0 citations
The SARS-CoV-2 main protease (MPro) is an essential enzyme for viral replication and a primary target for antiviral drug development. Despite extensive structural and biochemical characterization, the allosteric mechanisms by which dimerization informs conformational changes at active site lack an explicit comparison a...
Javier O. Sanlley Hernandez, Carla Calvó-Tusell, Fiona L. Kearns et al.· Biophysical Journal· 0 citations
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