Results 171 to 180 of about 10,961 (261)

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

Giant Conductivity Modulation and Chemical Neuromodulation via Proton‐Electron Coupling in a Hydrogen‐Bonded Coordination Polymer

open access: yesAdvanced Science, EarlyView.
A “de‐doping” strategy positions mixed protonic–electronic conductors (MPECs) as adaptive neuromorphic platforms with dynamically tunable transport. Co‐BAND achieves giant conductivity modulation (>106) and chemically tunable synaptic plasticity. Analogous to biological neuromodulation, solvent vapors dynamically reprogram the device's learning rules ...
Kwangmin Park   +10 more
wiley   +1 more source

Inhibitory Decay and Supercritical Brain Dynamics During Sleep Deprivation

open access: yesAdvanced Science, EarlyView.
Sleep deprivation progressively shifts human brain dynamics from near‐critical toward supercritical states, as revealed by neuronal avalanche analysis of resting‐state fMRI. These changes track subjective sleep pressure rather than vigilance lapses and show marked network heterogeneity. A circuit model suggests that reduced inhibitory efficacy provides
Dai Zhang   +6 more
wiley   +1 more source

Compact Tabletop Magnetic Resonance Elastography for Mapping Soft Tissue Viscoelasticity

open access: yesAdvanced Science, EarlyView.
This work introduces a compact, low‐cost tabletop magnetic resonance elastography platform for high‐resolution viscoelastic mapping in soft‐tissue specimens. Using this method in human colorectal liver metastases, we demonstrate fully automated biomechanical profiling of treatment response and show that heterogeneity‐based metrics outperform ...
Weijie Zhao   +19 more
wiley   +1 more source

Topology‐Aware Deep Learning on Higher‐Order Structures for Drug Response Prediction

open access: yesAdvanced Science, EarlyView.
We present TopDr, a topology‐aware deep learning framework that encodes both drugs and cell lines as multiscale simplicial complexes, capturing interactions at the 0‐, 1‐, and 2‐simplex levels. By jointly integrating local higher‐order neighborhoods and global topological structures, TopDr generates enriched representations for sensitivity prediction ...
Cong Shen   +3 more
wiley   +1 more source

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