Results 151 to 160 of about 1,546,262 (243)

A Site‐Aware Representation Learning Framework For Unified Molecular Interaction Modeling and Generative Design

open access: yesAdvanced Science, EarlyView.
MolDBG is a site‐aware, sequence‐only framework that unifies drug‐target affinity prediction, binding‐site identification, and affinity‐conditioned molecular generation for structured proteins. Guided by multi‐task binding‐site supervision, it aligns interaction‐critical residues before learning drug‐target representations and simultaneously infers ...
Gang Luo   +6 more
wiley   +1 more source

Investigations of the Evolved Molecular Basis for Terpenoid Biosynthesis in Marine Sponges

open access: yesAdvanced Science, EarlyView.
Confirming and extending a previous observation in another Bubarida sponge, genomic and functional analyses of A. cavernosa reveal that sponges retain the mevalonate pathway and employ single α‐domain T1TSs and UbiA‐type TSs for terpenoid biosynthesis. The absence of T1TSs clustering with other biosynthetic genes tentatively suggests, based on limited ...
Fangyan Chen   +6 more
wiley   +1 more source

Magnetic Water Cleaning of Estrogens via Tight yet Dynamic Binding to Nanoparticles

open access: yesAdvanced Science, EarlyView.
Micropollution is one of the big challenges humanity faces with estrogen hormones being emerging pollutants of concern. Here, a supramolecular design strategy is presented that generates a simple nano‐adsorbent material to magnetically remove low‐concentrated estrogens from water.
Lukas Müller   +25 more
wiley   +1 more source

A Unified Hierarchical Multiscale Fusion Framework for Drug–Target Affinity Prediction: From Benchmark Performance to Nanomolar Inhibitor Discovery

open access: yesAdvanced Science, EarlyView.
A multimodal fusion framework integrating sequence, atomic, and fragment representations captures drug–target interactions across multiple scales. The model delivers strong predictive performance and enables efficient virtual screening. Applied to hematopoietic progenitor kinase 1 (HPK1), it identifies structurally diverse inhibitors with nanomolar ...
Shuo Liu   +7 more
wiley   +1 more source

Aggregation‐Controlled Triplet Exciton Regulation Enables Single‐Emitter Color‐Evolving Afterglow

open access: yesAdvanced Science, EarlyView.
A single‐emitter system based on DTP‐R luminophores enables time‐evolving afterglow through aggregation‐regulated excited‐state dynamics. The coexistence and suppression of delayed fluorescence and phosphorescence are controlled via concentration tuning and host‐guest engineering, revealing the RISC origin of delayed fluorescence and enabling ...
Yu Zhang   +14 more
wiley   +1 more source

Home - About - Disclaimer - Privacy