Results 181 to 190 of about 848,049 (294)

Computationally Evidence‐Grounded Sequence‐First Design of Peptide Binders

Advanced Science, EarlyView.
BOND‐PEP enables controllable, sequence‐first peptide binder design by grounding generation in binding evidence retrieved for each target. It uses topology‐conditioned message passing to integrate relevant peptide examples with the target protein sequence, forming a residue‐level representation that guides the generation of diverse, target‐specific ...
Wenze Ding
wiley   +1 more source

Neuro-semantic graph fusion for explainable depression risk trajectory mapping using a graph-enhanced RoBERTa framework. [PDF]

Front Artif Intell
Karthiga M, Joseph ER, Patil S, Saranya K.   +3 more
europepmc   +1 more source

Learning Work Function via Implicit Reasoning on Electrostatic Potential Landscapes

Advanced Science, EarlyView.
StructPot‐CLR establishes a cross‐modal contrastive learning framework that aligns the crystal structures of 2D materials with plane‐averaged electrostatic potential landscapes for physically informed work‐function prediction. The model achieves an MAE of 0.265 eV and an R2 of 0.902 on the held‐out test set while accurately preserving key morphological
Haoyu Wan, Yue Wu, Tianhao Su, Deng Pan
wiley   +1 more source

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

Advanced 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, Qianqian Zhang, Chenhao Wang, Zhiheng Yi, Alex Jinpeng Wang, Jing Tang, Min Li   +6 more
wiley   +1 more source

2D-JCOG: Transforming 1D ¹H NMR Spectra into J-δ Correlation Maps via the Shared Splitting Theorem and Graph Neural Networks. [PDF]

Anal Chem
Cobas C.
europepmc   +1 more source

STWave: Fine‐Scale Spatial Structure Discovery in Microscopic‐Resolution Spatial Transcriptomics via Patchwise Wavelet Graphs

Advanced Science, EarlyView.
STWave transforms massive microscopic‐resolution spatial transcriptomics into interpretable fine‐scale tissue maps through patch‐wise inference, wavelet‐based multi‐scale encoding, and dual‐domain reconstruction. It reduces noise while preserving weak spatial signals, enabling efficient analysis of 6 40 000 spots of 2.47 GB GPU memory and revealing ...
Tao Jiang, Songming Zhang, Xiaofeng Chen, Xiongtao Xiao, Wenming Cao, Weikai Li, Tong Zhao, Bing Li, Xinyue Xu, Zhongshan Li   +9 more
wiley   +1 more source

Measuring AI Progress in Drug Discovery: A Reproducible Leaderboard for the Tox21 Challenge. [PDF]

J Chem Inf Model
Ebner A, Bartmann C, Topf S, Klambauer G, Schimunek J, Luukkonen S.   +5 more
europepmc   +1 more source

Uncoupling Type I Interferon Benefits From Inflammatory Toxicity: Transformer‐Prioritized Precision Agonists for Potent and Safer Cancer Immunotherapy

Advanced Science, EarlyView.
A Transformer‐based AI framework, DLINP, screens millions of compounds to identify Co68, a cobalt‐pincer organometallic complex that biases TLR4‐MD2 signaling toward antitumor interferon activation while suppressing inflammatory toxicity through an early TLR4‐SYK‐STAT1 axis.
Xuefei Guo, Yang Zhao, Xianle Rong, Xingyu Chen, Xiao Wang, Tianyi Liu, Yunfei Xie, Yushu Zou, Pingsen Zhao, Qiang Liu, Fuping You   +10 more
wiley   +1 more source

Evaluating the Incremental Value of Three-Dimensional Conformer Descriptors for Blood-Brain Barrier Permeability Prediction Using the B3DB Benchmark Dataset. [PDF]

Pharmaceutics
Tiwari S, Mądra-Gackowska K, Gackowski M, Szeleszczuk Ł.   +3 more
europepmc   +1 more source

Inorganic Nanomaterials can Promote or Inhibit Tumor Metastasis Depending on Tumor Microenvironment Composition

Advanced Science, EarlyView.
As engineered nanomaterials gain prominence in cancer imaging and therapy, understanding their impact on tumor progression becomes increasingly critical. We demonstrate that gold and silica‐coated gold nanomaterials can either suppress or enhance breast cancer metastasis through distinct tumor microenvironment interactions, while identifying ...
Kiana Buttiens, Xiaoqi Zheng, Xueqi Fan, Mukaddes Izci, Christy Maksoudian, Irati Perez Gilabert, Tianjiao Chu, Filipa Goncalves, Jonas Dehairs, Johan Swinnen, Bella B. Manshian, Stefaan J. Soenen   +11 more
wiley   +1 more source