Identification and Biological Evaluation of CK2 Allosteric Fragments through Structure-Based Virtual Screening [PDF]
, 2020 Chunqiong Li +6 more
openalex +1 more source
A New Paradigm for KIM-PTP Drug Discovery: Identification of Allosteric Sites with Potential for Selective Inhibition Using Virtual Screening and LEI Analysis [PDF]
, 2021 James Truslow Adams +2 more
openalex +1 more source
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
Prediction by Nonparametric Posterior Estimation in Virtual Screening
, 2007 The ability to rank molecules according to their effectiveness in some domain, e.g. pesticide, drug, is important owing to the cost of synthesising and testing chemical compounds.
Pasupa, Kitsuchart
core
Lamb Shift in Muonic Hydrogen. II. Analysis of the Discrepancy of Theory and Experiment
, 2010 Currently, both the g factor measurement of the muon as well as the Lamb shift 2S-2P measurement in muonic hydrogen are in disagreement with theory. Here, we investigate possible theoretical explanations, including proton structure effects and small ...
Adler +77 more
core +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
Advanced Functional Materials, EarlyView.Two pyridinium‐based ionic liquid templated hybrid manganese halides, (C4Py)2[MnCl4] and (C4Py)2[MnBr4], display similar bulk structures but show significantly different photoluminescence behaviors due to the bromine heavy‐atom effect. Their stable local Mn environments remain intact even in the molten state, allowing applications such as luminescence ...
Biswajit Bhattacharyya +22 more
wiley +1 more source
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
Spatially Modulated Morphotropic Phase Boundaries in a Compressively Strained Multiferroic Thin Film
Advanced Functional Materials, EarlyView.ABSTRACT The coexisting rhombohedral‐like (R′, MA) and tetragonal‐like (T′, MC) monoclinic phases in compressively strained bismuth ferrite thin films exhibit exceptional piezoelectric and magnetic properties. While previous studies have largely focused on probing the morphotropic phase boundaries (MPBs) comprising ordered R′/T′ twins, their self ...
Ting‐Ran Liu +7 more
wiley +1 more source
Most Ligand-Based Classification Benchmarks Reward Memorization Rather than Generalization
, 2018 Undetected overfitting can occur when there are significant redundancies between training and validation data. We describe AVE, a new measure of training-validation redundancy for ligand-based classification problems that accounts for the similarity ...
Heifets, Abraham, Wallach, Izhar
core +3 more sources