Results 91 to 100 of about 33,351,014 (255)

Organic Materials of Tomorrow: Horizons of Artificial Intelligence

Advanced Materials, EarlyView.
This review examines machine learning techniques accelerating the discovery of organic semiconductors by linking molecular structure to properties. Key methods include graph neural networks, generative models, and active learning. Applications to organic photovoltaics demonstrate practical impact.
Harold Mena, J. Terence Blaskovits, Kun‐Han Lin, Denis Andrienko   +3 more
wiley   +1 more source

Structure-based virtual screening: Identification of novel CB2 receptor ligands

, 2007
In this paper, a preliminary structure-based virtual screening study was developed, using AUTODOCK 3.0 program and our previously published CB2 receptor model, in order to further evaluate its reliability.
MANERA, CLEMENTINA, MARTINELLI, ADRIANO, SACCOMANNI, GIUSEPPE, TUCCINARDI, TIZIANO, ORTORE, GABRIELLA MARIA PIA, DI MARZO V, CASCIO MG   +6 more
core   +1 more source

“Smelltronics”—From Gas to Smell Sensing

Advanced Materials, EarlyView.
The emerging field of smelltronics, encompassing sensing technologies for complex volatile organic compounds, holds significant potential for extracting valuable chemical information. It facilitates the noninvasive, real‐time monitoring of humans, food, and the environment.
Takeshi Ono, Tsunaki Takahashi, Jiangyang Liu, Haruka Honda, Zeng Jing, Wataru Tanaka, Takuro Hosomi, Takeshi Yanagida   +7 more
wiley   +1 more source

An artificial intelligence accelerated virtual screening platform for drug discovery

Nature Communications
Structure-based virtual screening is a key tool in early drug discovery, with growing interest in the screening of multi-billion chemical compound libraries.
Guangfeng Zhou, Domnita-Valeria Rusnac, Hahnbeom Park, Daniele Canzani, Hai Minh Nguyen, Lance Stewart, Matthew F. Bush, Phuong Tran Nguyen, Heike Wulff, Vladimir Yarov-Yarovoy, Ning Zheng, Frank DiMaio   +11 more
doaj   +1 more source

Recent Progress in the Phase‐Controlled Synthesis of Ruthenium Nanocrystals for Catalytic Applications

Advanced Materials, EarlyView.
Template effect and kinetic control enable crystal‐phase engineering of Ru nanocrystals, granting access to either metastable fcc‐Ru or stable hcp‐Ru with distinct surface structures, thermal stabilities, and catalytic behaviors. Moreover, the hcp‐Ru can further serve as an epitaxial template to direct Pd and Rh nanocrystals into the metastable hcp ...
Jianlong He, Zhiqi Wang, Jiaqi Guan, Younan Xia   +3 more
wiley   +1 more source

Structure-based virtual screening for the identification of RNA-binding ligands

, 2013
Structure-based virtual screening exploits the 3D structure of the target as a template for the discovery of new ligands. It is a key method for hit discovery and was originally developed for protein targets.
Daldrop, Peter, Ruth Brenk, Brenk, Ruth, Peter Daldrop   +3 more
core   +1 more source

Descriptors to Dynamics: A Materials and Device Perspective on in‐Materio Physical Reservoir Computing for Neuromorphic Edge Intelligence

Advanced Materials, EarlyView.
Intrinsic material dynamics are harnessed as computational resources for neuromorphic in‐materio physical reservoir computing. Defects, ionic motion, interfaces, percolation, geometry, and biasing shape transient states that provide fading memory, nonlinearity, and high‐dimensional projection for simple readout. A descriptor‐to‐dynamics framework links
Kshitij RB Singh, Alif Syafiq Kamarol Zaman, Muzhen Xu, Yuki Usami, Saptarshi Das, Hirofumi Tanaka   +5 more
wiley   +1 more source

Molecular modeling of drug-DNA interactions: Virtual screening to structure-based design

, 2011
Virtual ligand screening (VLS) and structure-based design are strategies that have been routinely used for the development of pharmaceuticals, particularly those targeting enzymes and other protein targets.
Ma, DL, Chan, DSH, Kwan, MHT, Leung, CH, Lee, P   +4 more
core   +1 more source

Leveraging AlphaFold2 structural space exploration for generating drug target structures in structure-based virtual screening

Biochemistry and Biophysics Reports
Computational virtual screening (VS) plays a vital role in early-stage drug discovery by enabling the efficient selection of candidate compounds and reducing associated costs.
Keisuke Uchikawa, Kairi Furui, Masahito Ohue   +2 more
doaj   +1 more source

Ionic Gating of Liquid‐Crystal‐Like Pteridine Assemblies Enables Tunable Light Scattering

Advanced Materials, EarlyView.
Tunable optical properties emerge through developmentally regulated ionic gating, which transforms disordered, ultraviolet (UV)‐absorbing organelles into concentrically ordered, liquid‐crystal‐like light scatterers. By integrating analyses of pteridine composition, potassium‐dependent assembly, hierarchical ultrastructure, and optical behavior, the ...
Sourabh Bera, Zohar Eyal, Yael Noy, Yuval Barzilay, Siddharth Sahoo, Srikant Moharana, Avi Baram, Tali Lerer‐Goldshtein, Neta Varsano, Bar Bader, Lothar Houben, Uwe Heinig, Iddo Pinkas, Moshe Goldsmith, Tamar Unger, Shira Albeck, Andrea Sorrentino, Maxim Itkin, Sergey Malitsky, Ziv Porat, Ido Hadar, Venkata Jayasurya Yallapragada, Dvir Gur   +22 more
wiley   +1 more source