Results 81 to 90 of about 33,351,014 (255)

Virtual Screening and Structure-Based Discovery of Indole Acylguanidines as Potent β-secretase (BACE1) Inhibitors

Molecules, 2013
Proteolytic cleavage of amyloid precursor protein by β-secretase (BACE1) is a key step in generating the N-terminal of β-amyloid (Aβ), which further forms into amyloid plaques that are considered as the hallmark of Alzheimer’s disease.
Bing Xiong, Yechun Xu, Jingkang Shen, Xin Wang, Lanping Ma, Tiantian Chen, Wuyan Chen, Yiquan Zou, Li Li   +8 more
doaj   +1 more source

Ultra‐Thin Tow‐Based Discontinuous Composites—Material Overview and Aspirations

Advanced Functional Materials, EarlyView.
Tow‐based discontinuous composites made from ultra‐thin tapes offer outstanding in‐plane mechanical properties. This material, inspired by Nacre, has high volume fraction of tapes exceeding 90 % and allows for quasi‐isotropic material plates less than 100 micrometer in thickness.
Ioannis Katsivalis, Vasiliki Safranoglou, Luis Gulfo, Michael R. Wisnom, Martin Fagerström, Malin Åkermo, Soraia Pimenta, Dan Zenkert, Leif E. Asp   +8 more
wiley   +1 more source

Bioinspired Adaptive Sensors: A Review on Current Developments in Theory and Application

Advanced Materials, EarlyView.
This review comprehensively summarizes the recent progress in the design and fabrication of sensory‐adaptation‐inspired devices and highlights their valuable applications in electronic skin, wearable electronics, and machine vision. The existing challenges and future directions are addressed in aspects such as device performance optimization ...
Guodong Gong, You Zhou, Qingxiu Li, Wenyu Zhao, Sunyingyue Geng, Hangfei Li, Yan‐Bing Leng, Shirui Zhu, Guanglong Ding, Yongbiao Zhai, Ziyu Lv, Ye Zhou, Su‐Ting Han   +12 more
wiley   +1 more source

Improved branch and bound method for control structure screening [PDF]

, 2005
The main aim of this paper is to present an improved algorithm of “Branch and Bound” method for control structure screening. The new algorithm uses a best- first search approach, which is more efficient than other algorithms based on depth-first search ...
Saha, Prabirkumar, Cao, Yi
core   +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

Structure-Based Virtual Screening, Compound Synthesis, and Bioassay for the Design of Chitinase Inhibitors

, 2018
Chitinases play a vital part in the molting phase of insect pests. Inhibiting their activities by the use of drug-like small chemical molecules is thought to be an efficient strategy in pesticide design and development.
Yawen Dong (4674559), Tian Liu (78007), Yun Ling (178318), Qing Yang (67856), Xiongkui He (4993133), Li Zhang (8200), Xi Jiang (194239)   +6 more
core   +1 more source

Editorial: Cheminformatics Approaches in Drug Discovery for Neglected Tropical Diseases

Frontiers in Chemistry, 2021
Luciana Scotti, Eugene Muratov, Eugene Muratov, Alejandro Speck-Planche, Marcus T. Scotti   +4 more
doaj   +1 more source

Self‐Assembled Monolayers in p–i–n Perovskite Solar Cells: Molecular Design, Interfacial Engineering, and Machine Learning–Accelerated Material Discovery

Advanced Materials, EarlyView.
This review highlights the role of self‐assembled monolayers (SAMs) in perovskite solar cells, covering molecular engineering, multifunctional interface regulation, machine learning (ML) accelerated discovery, advanced device architectures, and pathways toward scalable fabrication and commercialization for high‐efficiency and stable single‐junction and
Asmat Ullah, Ying Luo, Stefaan De Wolf
wiley   +1 more source

Large-scale virtual screening experiments on Windows Azure-based cloud resources

, 2014
Molecular docking simulations have high potential to contribute to a wide area of molecular and biomedical research in various disciplines including molecular biology, drug design, environmental studies and psychology.
Kiss, T., Greenwell, P., Terstyanszky, G., McEldowney, S., Winter, S., Borsody, P., Heindl, H.   +6 more
core   +1 more source

Scoring functions and enrichment : a case study on Hsp90 [PDF]

, 2007
This work was funded by the EPSRC, InsightFaraday (now part of the Chemistry Innovation Knowledge Transfer Network), Arrow Therapeutics Ltd and Unilever plc.Background: The need for fast and accurate scoring functions has been driven by the increased use
Chrysi Konstantinou-Kirtay, Lumley James A, Konstantinou-Kirtay, Chrysi, John BO Mitchell, James A Lumley, Lumley, James A., Mitchell John BO, Mitchell, John Blayney Owen, Konstantinou-Kirtay Chrysi, Mitchell, John Blayney Owen; id_orcid   +9 more
core   +3 more sources