Results 161 to 170 of about 835,518 (294)

Interpretable QSPR Modeling of Bipolar Disorder Drugs Using Topological Indices and Machine Learning Regression. [PDF]

ACS Omega
Çolakoğlu Ö, Benjamin AJ.
europepmc   +1 more source

Multiphoton Quantum Reservoirs For Robust Multidimensional Computing

Advanced Science, EarlyView.
Projective measurements reveal hidden multidimensional quantum networks within classical multiphoton fields, enabling robust quantum reservoirs for room‐temperature quantum simulation, prediction, and information processing. These networks transform noisy classical photonic platforms into scalable quantum computational architectures.
Mingyuan Hong, Mario A. Quiroz‐Juarez, Riley B. Dawkins, Fatemeh Mostafavi, Jannatul Ferdous, Addison Wilberg, Blas M. Rodriguez‐Lara, Justin Woodring, Chenglong You, Roberto de J. León‐Montiel, Omar S. Magaña‐Loaiza   +10 more
wiley   +1 more source

Predicting properties of antifungal drug molecules using neighborhood degree topological indices. [PDF]

Sci Rep
Almulla AA, Irfan I, Mufti ZS, Almulla MO, Ganati GA.   +4 more
europepmc   +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

M polynomial and degree based topological indices of six common synthetic polymers. [PDF]

Sci Rep
George N, Arcot U, Palanisamy BD.
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

Degree-based topological indices and their graph energies in the QSPR analysis and ranking of UV-filter compounds. [PDF]

Front Chem
Manuel M, Angamuthu P.
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

Degree-Based Topological Indices and Machine Learning for QSPR Modeling of Arthritis Drugs. [PDF]

ACS Omega
Tang JH, Noureen S, Ashraf N, Azam S, Aslam A.   +4 more
europepmc   +1 more source

α‐Synuclein Forms Distinct Micelle‐Like Assemblies at Low Ionic Strengths

Advanced Science, EarlyView.
At high ionic strength, α‐synuclein forms diverse assemblies, including oligomers, fibrils, and condensates. Here, we show that at low ionic strength, α‐synuclein adopts a distinct, low‐abundance assembly state. These assemblies maintain a constant size above a critical concentration and do not coalesce, suggesting a micelle‐like organization ...
Sophie Hertel, Soumik Ray, Federica Saraceno, Giacomo Nisini, Georgia Nasi, Thomas Oliver Mason, Antonin Kunka, Effrosyni Agrimaki, Dannie Juul Olesen, Francesco Simone Ruggeri, Alexander K. Buell   +10 more
wiley   +1 more source