Results 71 to 80 of about 363,660 (280)

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

Advanced 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, Xiang Zhang, Haixia Feng, Yuquan Li, Xiaoqing Gong, Yong Liang, Xiaojun Yao, Huanxiang Liu   +7 more
wiley   +1 more source

Quantifying Through-Space Substituent Effects [PDF]

, 2020
The description of substituents as electron donating or withdrawing leads to a perceived dominance of through-bond influences. The situation is compounded by the challenge of separating through-bond and through-space contributions.
Burns, Rebecca, Kamila B. Muchowska, Adam, Catherine, Muchowska, Kamila, Cockroft, Scott L; id_orcid, Ioulia K. Mati, Mati, Ioulia, Catherine Adam, Scott L. Cockroft, Rebecca J. Burns   +9 more
core   +1 more source

AS‐TLC‐Based High‐Throughput Screening Integrated with CuAAC Optimization Strategy Facilitates the Rapid Discovery of YTHDC1 Inhibitor

Advanced Science, EarlyView.
We developed Affinity Selection Thin‐Layer Chromatography (AS‐TLC) as a method for high‐throughput screening (HTS) of compound mixtures. Furthermore, we integrated activity assays with AS‐TLC and identified a YTH domain‐containing protein 1 (YTHDC1) inhibitor. Building on this hit, we applied copper(I)‐catalyzed azide–alkyne cycloaddition (CuAAC) click
Mingchen Wang, Shuiping Fu, Ye Xu, Jia Gao, Jiwei Ren, Xu Yang, Hesong Xu, Ge Sun, Yanjie Li, Yanlin Wang, Lu Jin, Peijuan Chen, Ying Xu, Jianhao Li, Hua Lin, Chujiao Hu, Kaixian Chen, Huan Xiong, Cheng Luo, Shijie Chen   +19 more
wiley   +1 more source

Substituent effect on the electronic, structural, spectroscopic (IR and NMR) properties of H-C@Al12-Para-C6H4X clusters: A DFT outlook

Results in Chemistry
Substituent effect on the electronic, structural, spectroscopic (IR and NMR) properties of H-C@Al12-para-C6H4X clusters was explored at CAM-B3LYP/6-311G(d,p) level of theory. Selected substitutions were NH2, OH, Me, H, Cl, SiH3, CN, NC, NO2.
Reza Ghiasi, Rose Tale, Vahid Daneshdoost   +2 more
doaj   +1 more source

Experimental and theoretical studies on some amino acids and their potential activity as inhibitors for the corrosion of mild steel, part 2

Journal of Advanced Research, 2011
Substituent constants and quantum chemical parameters were calculated from PM6, PM3, AM1, RM1 and MNDO. Hamiltonians were used to predict the corrosion inhibition potential of nine amino acids grouped under three skeletons.
Nnabuk O. Eddy
doaj   +1 more source

Quantum‐Trained AI Enables Inverse Design of Organic Frontier Orbitals at Billion‐Scale

Advanced Science, EarlyView.
Quantum‐trained AI links molecular substructures to frontier‐orbital energetics and enables interpretable screening across nearly one billion GDB‐13 molecules. By combining fragment‐ and ring‐level insights with donor–acceptor energy alignment against ITIC, the framework narrows an immense chemical space to a small set of promising candidates and ...
Yeongnam Ko, Se Jin Kim, Ki Chul Kim
wiley   +1 more source

Robots and Minimal, Physics‐Informed Features: A Hybrid Framework for Enzyme Catalysis

Advanced Science, EarlyView.
Robotic experimentation and physics‐informed machine learning combine to predict enzyme substrate scope. With a handful of interpretable features derived from docking and quantum mechanics calculations, our model rivals descriptor‐heavy AI approaches and extrapolates to unseen substrates and enzyme classes.
Natalia Onishchenko, Eric S. Larsen, Govind Paneru, Kisung Lee, Diana V. Kolygina, Yankai Jia, Elizabeth Maria Clarissa, Wai‐Shing Wong, Bartosz A. Grzybowski   +8 more
wiley   +1 more source

Tailoring Structure–Property Relationships in π‐Conjugated Heterocyclic Poly(arylene alkylene) Anion‐Exchange Membranes for High‐Performance Water Electrolysis

Advanced Science, EarlyView.
From passive to active ion transport: π‐conjugated heterocycles reconfigure the hydration environment and microphase morphology of p‐terphenyl‐based anion‐exchange membranes, enabling fast hydroxide transport and high‐performance water electrolysis. ABSTRACT Anion‐exchange membrane water electrolysis (AEMWE) is a promising technology for sustainable ...
Qian Wang, Riyang Huang, Wenzhe Zhao, Si Chen, Yunpeng Guo, Yang Wu, Yun Zhao, Patric Jannasch, Jingshuai Yang   +8 more
wiley   +1 more source

Side‐Chain Asymmetry in Quinoxaline Copolymer Donors Enables Optimal Morphology and Improved Charge Dynamics for High‐Efficiency Organic Solar Cells

Advanced Science, EarlyView.
Side‐chain asymmetry in quinoxaline copolymer donors modulates donor–acceptor miscibility and blend morphology in all‐polymer solar cells. The asymmetric donor PBAQ6 enables more balanced charge transport, reduced recombination, and improved charge dynamics with PYF‐T‐o, delivering PCEs of 18.35% in binary devices and 19.52% in ternary devices ...
Can Zhu, Jinyuan Zhang, Ke Hu, Shirong Lu, Jianqi Zhang, Shucheng Qin, Hong Zhang, Yule Cheng, Wenbin Lai, Beibei Qiu, Jing Guo, Lei Meng, Gang Li, Yongfang Li   +13 more
wiley   +1 more source

High Birefringence Liquid Crystals

Crystals, 2013
Liquid crystals, compounds and mixtures with positive dielectric anisotropies are reviewed. The mesogenic properties and physical chemical properties (viscosity, birefringence, refractive indices, dielectric anisotropy and elastic constants) of compounds
Jakub Herman, Przemysław Kula, Roman Dąbrowski   +2 more
doaj   +1 more source