Results 171 to 180 of about 388,426 (349)

Artificial Intelligence‐Assisted Workflow for Transmission Electron Microscopy: From Data Analysis Automation to Materials Knowledge Unveiling

Advanced Materials, EarlyView.
AI‐Assisted Workflow for (Scanning) Transmission Electron Microscopy: From Data Analysis Automation to Materials Knowledge Unveiling. Abstract (Scanning) transmission electron microscopy ((S)TEM) has significantly advanced materials science but faces challenges in correlating precise atomic structure information with the functional properties of ...
Marc Botifoll, Ivan Pinto‐Huguet, Enzo Rotunno, Thomas Galvani, Catalina Coll, Payam Habibzadeh Kavkani, Maria Chiara Spadaro, Yann‐Michel Niquet, Martin Børstad Eriksen, Sara Martí‐Sánchez, Georgios Katsaros, Giordano Scappucci, Peter Krogstrup, Giovanni Isella, Andreu Cabot, Gonzalo Merino, Pablo Ordejón, Stephan Roche, Vincenzo Grillo, Jordi Arbiol   +19 more
wiley   +1 more source

LS-align: an atom-level, flexible ligand structural alignment algorithm for high-throughput virtual screening [PDF]

, 2018
Jun Hu, Zi Liu, Dong‐Jun Yu, Yang Zhang   +3 more
openalex   +1 more source

Giga‐Voxel Multiscale Composite Architecture Mirrored Through a Data‐to‐Model Closed‐Loop Digital Twin

Advanced Materials, EarlyView.
Herein, a systematic digital twin workflow tailored for generating high‐fidelity virtual representations of anisotropic composite microstructures and giga‐voxel meso‐structural models is presented, leveraging a harmonious integration of top–down image‐based modeling and bottom–up data‐driven voxel generation.
Siwon Yu, Seungsoo Jang, Young Seok Cho, Seunggyu Park, Jun Yeon Hwang, Soon Hyung Hong, Thomas James Marrow, Kang Taek Lee   +7 more
wiley   +1 more source

Combining structure-based pharmacophore modeling, virtual screening, and in silico ADMET analysis to discover novel tetrahydro-quinoline based pyruvate kinase isozyme M2 activators with antitumor activity

Drug Design, Development and Therapy, 2014
Can Chen,1,2,* Ting Wang,1,3,* Fengbo Wu,1,* Wei Huang,4 Gu He,1 Liang Ouyang,1 Mingli Xiang,1 Cheng Peng,4 Qinglin Jiang1,2 1State Key Laboratory of Biotherapy and Department of Pharmacy, West China Hospital, Sichuan University, Chengdu, 2College of ...
Chen C, Wang T, Wu F, Huang W, He G, Ouyang L, Xiang M, Peng C, Jiang Q   +8 more
doaj  

Identification of Potent VHZ Phosphatase Inhibitors with Structure-Based Virtual Screening [PDF]

, 2012
Hwangseo Park, So Ya Park, Jung Jin Oh, Seong Eon Ryu   +3 more
openalex   +1 more source

Structure-based virtual screening for the inhibition and clearance of amyloidosis by small molecules as pharmacological chaperones

, 2023
Fantao Sun, Jinrong Yang, Jialu Sun, Yu Liu, Lei Zhang, Jinwu Yan   +5 more
openalex   +1 more source

Virtual Insights into Natural Compounds as Potential 5α-Reductase Type II Inhibitors: A Structure-Based Screening and Molecular Dynamics Simulation Study [PDF]

, 2023
Sibhghatulla Shaikh, Shahid Ali, Jeong Ho Lim, Khurshid Ahmad, Ki Soo Han, Eun Ju Lee, Inho Choi   +6 more
openalex   +1 more source

Beyond Presumptions: Toward Mechanistic Clarity in Metal‐Free Carbon Catalysts for Electrochemical H2O2 Production via Data Science

Advanced Materials, EarlyView.
Metal‐free carbon catalysts enable the sustainable synthesis of hydrogen peroxide via two‐electron oxygen reduction; however, active site complexity continues to hinder reliable interpretation. This review critiques correlation‐based approaches and highlights the importance of orthogonal experimental designs, standardized catalyst passports ...
Dayu Zhu, Hsi‐wen Wu, Xiao Wang, Jie Zhang   +3 more
wiley   +1 more source

Virtual screening for triple-negative breast cancer cell inhibitors based on telomere G-quadruplex structure

, 2020

openalex   +1 more source

Identification of a novel spirocyclic Nek2 inhibitor using high throughput virtual screening [PDF]

, 2023
Ashif I. Bhuiyan, Athena Choi, S. P. Ghoshal, Ugochi A. Adiele, Dibyendu Dana, Jun Yong Choi, Karl R. Fath, Tanaji T. Talele, Sanjai K. Pathak   +8 more
openalex   +1 more source