Results 161 to 170 of about 2,916,720 (341)

Structure‐Based Development of Ultra‐Broad‐Spectrum 3C‐Like Protease Inhibitors

open access: yesAdvanced Science, EarlyView.
This study provides an in‐depth analysis of the substrate binding pocket of 3CLpros across all coronavirus species using bioinformatics and structural insights, revealing the critical impact of S2/S4 subsite diversity on the broad‐spectrum activity of approved therapeutics.
Haixia Su   +15 more
wiley   +1 more source

DualPG‐DTA: A Large Language Model‐Powered Graph Neural Network Framework for Enhanced Drug‐Target Affinity Prediction and Discovery of Novel CDK9 Inhibitors Exhibiting in Vivo Anti‐Leukemia Activity

open access: yesAdvanced Science, EarlyView.
This study introduces DualPG‐DTA, a framework integrating two pre‐trained models to generate molecular and protein representations. It constructs dual graphs processed by specialized neural networks with dynamic attention for feature fusion, achieving superior benchmark performance.
Yihao Chen   +7 more
wiley   +1 more source

Simultaneous Causality in International Trade [PDF]

open access: yes
This paper proposes estimating causalities in bilateral international trade in simultaneous systems, including domestic and foreign GDP as well as mutual trade flows.
Enzo Weber
core  

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