Results 111 to 120 of about 380,898 (297)
An artificial intelligence accelerated virtual screening platform for drug discovery
Nature CommunicationsStructure-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 +11 more
doaj +1 more source
Advanced Functional Materials, EarlyView.This study presents a dynamic interaction between liquid resins and photopolymerized structures enabled by an in situ light‐writing setup. By controlling a three‐phase interface through localized photopolymerization, which provides physical confinement for the remaining uncured resin regions, the approach establishes a programmable pathway that ...
Kibeom Kim +3 more
wiley +1 more source
Making virtual screening a reality [PDF]
Proceedings of the National Academy of Sciences, 2003 The discovery of new bioactive compounds for specific biomolecular targets represents a significant hurdle in the early stages of drug discovery. Advances in automation and bioanalytical methods have provided high-throughput screening (HTS) techniques that can perform individual biochemical assays on as many as a million compounds or more.
openaire +2 more sources
Advanced Functional Materials, EarlyView.Automat optical inspection (AOI) techniques in semiconductor fabrication can be leveraged in battery manufacturing, enabling scalable detection and analysis of electrode‐ and cell‐level imperfections through AI‐driven analytics and a digital‐twin framework.
Jianyu Li, Ertao Hu, Wei Wei, Feifei Shi
wiley +1 more source
, 2012 A rigorous formalism for estimating noncovalent binding free energies and thermodynamic expectations from calculations in which receptor configurations are sampled independently from the ligand is derived.
Minh, David D. L.
core +1 more source
Artificial Intelligence as the Next Visionary in Liquid Crystal Research
Advanced Functional Materials, EarlyView.The functions of AI in the research laboratory are becoming increasingly sophisticated, allowing the entire process of hypothesis formulation, material design, synthesis, experimental design, and reiterative testing to be automated. In our work, we conceive how the incorporation of AI in the laboratory environment will transform the role and ...
Mert O. Astam +2 more
wiley +1 more source
Charting a Path to Success in Virtual Screening
Molecules, 2015 Docking is commonly applied to drug design efforts, especially high-throughput virtual screenings of small molecules, to identify new compounds that bind to a given target.
Stefano Forli
doaj +1 more source
Searching for novel carbonic anhydrase inhibitors: from virtual screening to the lab bench [PDF]
, 2013 Carbonic Anhydrases (CAs) are zinc metalloenzymes that catalyze the reversible hydration of carbon dioxide to bicarbonate both in prokaryotes and eukaryotes.
Cadoni, Roberta +8 more
core
Beyond the Edge: Charge‐Transfer Excitons in Organic Donor‐Acceptor Cocrystals
Advanced Functional Materials, EarlyView.Complex excitonic landscapes in acene–perfluoroacene cocrystals are unveiled by polarization‐resolved optical spectroscopy and many‐body theory. This systematic study of a prototypical model system for weakly interacting donor–acceptor compounds challenges common views of charge‐transfer excitons, providing a refined conceptual framework for ...
Sebastian Anhäuser +6 more
wiley +1 more source
Meniscus Pixel Printing for Contact‐Lens Vision Sensing and Robotic Control
Advanced Functional Materials, EarlyView.A visual‐sensing contact lens is enabled by meniscus pixel printing (MPP), which rapidly patterns a 200 µm perovskite photodetector pixel in 1 s without masks, vacuum processing, or bulky equipment. A deep‐learning‐based super‐resolution reconstructs sparse on‐lens signals into 80 × 80 high‐resolution visual information, while AI‐driven eye‐tracking ...
Byung‐Hoon Gong +7 more
wiley +1 more source