Results 51 to 60 of about 380,898 (297)

Digital twins to accelerate target identification and drug development for immune‐mediated disorders

FEBS Open Bio, EarlyView.
Digital twins integrate patient‐derived molecular and clinical data into personalised computational models that simulate disease mechanisms. They enable rapid identification and validation of therapeutic targets, prediction of drug responses, and prioritisation of candidate interventions.
Anna Niarakis, Philippe Moingeon
wiley   +1 more source

A Loop‐Based and AGO‐Incorporated Virtual Screening Model Targeting AGO‐Mediated miRNA–mRNA Interactions for Drug Discovery to Rescue Bone Phenotype in Genetically Modified Mice

Advanced Science, 2020
Several virtual screening models are proposed to screen small molecules only targeting primary miRNAs without selectivity. Few attempts have been made to develop virtual screening strategies for discovering small molecules targeting mature miRNAs. Mature
Zhenjian Zhuo, Youyang Wan, Daogang Guan, Shuaijian Ni, Luyao Wang, Zongkang Zhang, Jin Liu, Chao Liang, Yuanyuan Yu, Aiping Lu, Ge Zhang, Bao‐Ting Zhang   +11 more
doaj   +1 more source

Non-bisphosphonate inhibitors of isoprenoid biosynthesis identified via computer-aided drug design. [PDF]

, 2011
The relaxed complex scheme, a virtual-screening methodology that accounts for protein receptor flexibility, was used to identify a low-micromolar, non-bisphosphonate inhibitor of farnesyl diphosphate synthase.
Cao, Rong, Durrant, Jacob D, Gorfe, Alemayehu A, Li, Jikun, McCammon, J Andrew, Oldfield, Eric, Sankovsky, Anna, Zhu, Wei   +7 more
core   +2 more sources

Predicting Epileptogenic Tubers in Patients With Tuberous Sclerosis Complex Using a Fusion Model Integrating Lesion Network Mapping and Machine Learning

Annals of Clinical and Translational Neurology, EarlyView.
ABSTRACT Objective Accurate localization of epileptogenic tubers (ETs) in patients with tuberous sclerosis complex (TSC) is essential but challenging, as these tubers lack distinct pathological or genetic markers to differentiate them from other cortical tubers.
Tinghong Liu, Qi Wang, Suhui Kuang, Dezhi Cao, Ping Ding, Shaohui Zhang, Haihua Wei, Zhirong Wei, Jinshan Xu, Xinyu Huang, Bing Liu, Shuli Liang   +11 more
wiley   +1 more source

NeuralDock: Rapid and Conformation-Agnostic Docking of Small Molecules

Frontiers in Molecular Biosciences, 2022
Virtual screening is a cost- and time-effective alternative to traditional high-throughput screening in the drug discovery process. Both virtual screening approaches, structure-based molecular docking and ligand-based cheminformatics, suffer from ...
Congzhou M. Sha, Congzhou M. Sha, Jian Wang, Nikolay V. Dokholyan, Nikolay V. Dokholyan, Nikolay V. Dokholyan, Nikolay V. Dokholyan   +6 more
doaj   +1 more source

Identification of Plk1 type II inhibitors by structure-based virtual screening [PDF]

, 2009
Protein kinases are targets for drug development. Dysregulation of kinase activity leads to various diseases, e.g. cancer, inflammation, diabetes. Human polo-like kinase 1 (Plk1), a serine/threonine kinase, is a cancer-relevant gene and a potential drug ...
Keppner, Sarah, Proschak, Ewgenij, Schneider, Gisbert (Prof. Dr.), Spänkuch-Schmitt, Birgit   +3 more
core   +1 more source

Neuropsychiatric Symptoms Mimicking Dementia in a Patient Treated With Imatinib

Annals of Clinical and Translational Neurology, EarlyView.
ABSTRACT Tyrosine kinase inhibitors are the cornerstone of chronic myeloid leukemia treatment. Newer agents have more potency and a broader spectrum of action, but also a higher potential for neuropsychiatric side effects. We present a case of a patient on imatinib who developed progressive cognitive, mood, and behavioral alterations.
Ashley Jones, Samuele Bonomi, Keith E. Stockerl‐Goldstein, Randall J. Bateman   +3 more
wiley   +1 more source

Transfer learning across different chemical domains: virtual screening of organic materials with deep learning models pretrained on small molecule and chemical reaction data

Journal of Cheminformatics
Machine learning is becoming a preferred method for the virtual screening of organic materials due to its cost-effectiveness over traditional computationally demanding techniques.
Chengwei Zhang, Yushuang Zhai, Ziyang Gong, Hongliang Duan, Yuan-Bin She, Yun-Fang Yang, An Su   +6 more
doaj   +1 more source

Quantum Hair on Black Holes [PDF]

, 1992
A black hole may carry quantum numbers that are {\it not} associated with massless gauge fields, contrary to the spirit of the ``no-hair'' theorems. We describe in detail two different types of black hole hair that decay exponentially at long range.
't Hooft, 't Hooft, 't Hooft, Adler, Aharonov, Alford, Alford, Allen, Bais, Bekenstein, Bekenstein, Bekenstein, Bogomol'nyi, Bowick, Brandt, Bucher, Callan, Campbell, Campbell, Cho, Coleman, Coleman, Coleman, Coleman, Coleman, Dowker, Frank Wilczek, Garfinkle, Gibbons, Gibbons, Gibbons, Gibbons, Gibbons, Giddings, Green, Gross, Gupta, Hawking, Hawking, Hawking, Hawking, Hawking, Hawking, Hawking, Holzhey, John Preskill, Krauss, Lee, Lee, Lee, March-Russell, Newmann, Polyakov, Preskill, Preskill, Preskill, Price, Price, Rohm, Rubakov, Shapere, Sidney Coleman, Srednicki, Teitelboim, Vilenkin, Wald, Weinberg, Witten   +67 more
core   +4 more sources

Development of a Prediction Model for Progression Risk in High‐Grade Gliomas Based on Habitat Radiomics and Pathomics

Annals of Clinical and Translational Neurology, EarlyView.
ABSTRACT Objective To investigate the value of constructing models based on habitat radiomics and pathomics for predicting the risk of progression in high‐grade gliomas. Methods This study conducted a retrospective analysis of preoperative magnetic resonance (MR) images and pathological sections from 72 patients diagnosed with high‐grade gliomas (52 ...
Yuchen Zhu, Yuxi Gong, Weilin Xu, Xingjian Sun, Gefei Jiang, Lei Qiu, Kexin Shi, Mengxing Wu, Yinjiao Fei, Jinling Yuan, Jinyan Luo, Yurong Li, Yuandong Cao, Minhong Pan, Shu Zhou   +14 more
wiley   +1 more source