Results 141 to 150 of about 41,512 (287)

Revisiting Target‐Aware de novo Molecular Generation with TarPass: Between Rational Design and Texas Sharpshooter

open access: yesAdvanced Science, EarlyView.
TarPass provides a rigorous benchmark for target‐aware de novo molecular generation by jointly evaluating protein‐ligand interactions, molecular plausibility, and drug‐likeness on 18 well‐studied targets. Results show that current models often fail to consistently surpass random baseline in target‐specific enrichment, while post hoc multi‐tier virtual ...
Rui Qin   +11 more
wiley   +1 more source

Cancer‐Associated Fibroblast‐Derived Sphingosine‐1‐Phosphate Activates a MALL–SDC4 Axis to Facilitate Perineural Invasion in Pancreatic Cancer

open access: yesAdvanced Science, EarlyView.
CAF‐derived S1P activates the S1PR3‐JNK‐Jun signaling pathway, thereby transcriptionally upregulating MALL expression in cancer cells. MALL increases the cell‐surface abundance of SDC4 by promoting its recycling and restricting its lysosomal degradation, which in turn enhances RhoA‐p‐MLC2‐dependent amoeboid invasion and SDC4‐PTN axis‐mediated cancer ...
Wang Peng   +16 more
wiley   +1 more source

Chiral valley edge states based on Dirac mass engineering. [PDF]

open access: yesNat Commun
Liu JW   +9 more
europepmc   +1 more source

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