Results 141 to 150 of about 23,816 (337)

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

Advanced 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, Zijie Chen, Yurong Li, Meijing Fang, Longji Shen, Yilong Su, Odin Zhang, Qinghan Wang, Qun Su, Jike Wang, Tingjun Hou, Yu Kang   +11 more
wiley   +1 more source

Identifying carcinogenic activity of methylated and non-methylated polycyclic aromatic hydrocarbons (PAHs) through electronic and topological indices [PDF]

, 2000
Rafael Silveira Braga, P.M.V.B. Barone, Douglas S. Galvão   +2 more
openalex   +1 more source

On analysis of topological indices and heat of formation for benzyl sulfamoyl network via curve fitting model

Scientific Reports
The study explores the intricate relationship between topological indices and the heat of formation in the benzyl sulfamoyl network. Topological indices of benzyl sulfamoyl networks are studied and also emphasize their properties statistically.
Hong Yang, Muhammad Farhan Hanif, Muhammad Kamran Siddiqui, Muhammad Faisal Hanif, Ayesha Maqbool, Mohamed Abubakar Fiidow   +5 more
doaj   +1 more source

Multiscale Architecture and Mechanics of the Cell Nucleus: Implications for Disease, Bioengineering and Nanomedicine

Advanced Science, EarlyView.
Nuclear mechanical properties are inherently scale‐dependent, arising from a hierarchical architecture that spans DNA, chromatin, the nuclear envelope, and condensates. Experimental techniques and theoretical models are integrated into a cohesive multiscale framework linking nanoscale structural features to organelle‐level mechanical behavior.
Xinran Liu, Xin Chen, Qingyang Zhao, Weikang Tan, Lingrui Zhu, Kin Liao, Vincent Chan, Nicolae Goga, Winfred O. Larkotey, Yang Li, Yinghui Shi, Wenya Shu, Lin Wang, Weiqing Wang, Tian Jian Lu, Yulong Han   +15 more
wiley   +1 more source

Bi-Distance Approach to Determine the Topological Invariants of Silicon Carbide

مجلة بغداد للعلوم
          The use of silicon carbide is increasing significantly in the fields of research and technology. Topological indices enable data gathering on algebraic graphs and provide a mathematical framework for analyzing the chemical structural ...
Abid Mahboob, Muhammad Waheed Rasheed, Jalal Hatem Hussein Bayati, Iqra Hanif, Sajid Mahboob Alam   +4 more
doaj   +1 more source

Triple‐Mode Ferroelectric Thin‐Film Transistor for Hybrid Electrical–Optical Reservoir Computing

Advanced Science, EarlyView.
A triple‐mode ferroelectric thin‐film transistor is developed by integrating Si3N4/HZO/IGZO layers to realize three independent memory modes: electric long‐term, electric short‐term, and optical short‐term. This single‐device architecture functions as both a reservoir and readout layer, achieving 92.43% MNIST accuracy. It offers a fully hardware‐based,
Hyeonho Lee, Seungjun Lee, Tae‐Hyeon Kim, Yonghee Jeong, Gwangmin An, Minsu Ko, Junsu Yu, Heung Soo Kim, Yang Chai, Sungjun Kim   +9 more
wiley   +1 more source

Decoupling Intrinsic Molecular Efficacy From Platform Effects: An Interpretable Machine Learning Framework for Unbiased Perovskite Passivator Discovery

Advanced Science, EarlyView.
This study establishes an interpretable machine learning framework that disentangles the intrinsic molecular efficacy of passivators from experimental platform effects—enabling unbiased, high‐throughput discovery of effective perovskite surface modifiers.
Jing Zhang, Ziyuan Li, Shan Gao, Zhen Zhu, Jing Wang, Xiangmei Duan   +5 more
wiley   +1 more source

Combining Spatial Multi‐Omics Data to Decipher Spatial Domains and Elucidate Cell Heterogeneity Based on Self‐Supervised Graph Learning

Advanced Science, EarlyView.
A self‐supervised multi‐view graph fusion framework integrates spatial multi‐omics, excelling in domain identification and denoising. It reconstructs spatial pseudo‐expression, jointly analyzes multi‐omics data, infers RNA velocity, predicts spatial omics features from single‐cell multi‐omics, and detects spatially dark genes and transcription factors,
Yuejing Lu, Rui Qiao, Ying Li, Junhong Li, Nuoya Yue, Jing Ge, Jiao Wang, Luonan Chen, Peiluan Li   +8 more
wiley   +1 more source

COMPUTATION ON THE TOPOLOGICAL INDICES OF HYALURONIC ACID

, 2020
Jiawei Wang, Yiqiao Wang, Wang Ying, Lina Zheng   +3 more
openalex   +1 more source

Chromatic Topological Indices of Certain Cycle Related Graphs [PDF]

, 2018
Smitha Rose, Sudev Naduvath
openalex   +1 more source