Results 11 to 20 of about 2,830,538 (390)

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   +2 more sources

Virtual screening of chemical libraries [PDF]

Nature, 2004
Virtual screening uses computer-based methods to discover new ligands on the basis of biological structures. Although widely heralded in the 1970s and 1980s, the technique has since struggled to meet its initial promise, and drug discovery remains dominated by empirical screening.
Brian K Shoichet
exaly   +4 more sources

METHODS FOR SIMILARITY-BASED VIRTUAL SCREENING

Computational and Structural Biotechnology Journal, 2013
Developing new medical drugs is expensive. Among the first steps is a screening process, in which molecules in existing chemical libraries are tested for activity against a given target. This requires a lot of resources and manpower.
Thomas G. Kristensen, Jesper Nielsen, Christian N.S. Pedersen   +2 more
doaj   +6 more sources

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   +2 more sources

ZINC - A Free Database of Commercially Available Compounds for Virtual Screening [PDF]

Journal of Chemical Information and Modeling, 2005
J. Irwin, B. Shoichet
semanticscholar   +4 more sources

Implementation and Application of Large-Scale Drug Virtual Screening [PDF]

Jisuanji kexue yu tansuo, 2023
The molecular docking-based virtual screening technique evaluates the binding abilities between multiple ligand compounds and receptors to screen for the active compounds.
ZHANG Baohua, LI Hui, LIU Qian, GAO Meina, HUANG He, ZHAO Yi, YU Kunqian, JIN Zhong
doaj   +1 more source

CodeCity: On-Screen or in Virtual Reality?

2021 Working Conference on Software Visualization (VISSOFT), 2021
"This preprint corresponds to the paper that appears, with the same title and authors, in the Proceedings of the 9th IEEE Working Conference on Software Visualization, virtual (intended to be in Luxembourg), September 27-28 2021" Over the past decades, researchers proposed numerous approaches to visualize source code.
Moreno-Lumbreras, David, Minelli, Roberto, Villaverde, Andrea, González-Barahona, Jesús M., Lanza, Michele   +4 more
openaire   +3 more sources

Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses

Journal of the American Chemical Society, 2022
Drugs targeting SARS-CoV-2 could have saved millions of lives during the COVID-19 pandemic, and it is now crucial to develop inhibitors of coronavirus replication in preparation for future outbreaks.
Andreas Luttens, H. Gullberg, E. Abdurakhmanov, D. D. Vo, Dario Akaberi, V. O. Talibov, N. Nekhotiaeva, L. Vangeel, S. de Jonghe, D. Jochmans, Janina Krambrich, A. Tas, B. Lundgren, Ylva Gravenfors, Alexander J. Craig, Yoseph Atilaw, A. Sandström, Lindon W. K. Moodie, Å. Lundkvist, M. V. van Hemert, J. Neyts, J. Lennerstrand, J. Kihlberg, Kristian Sandberg, U. Danielson, Jens Carlsson   +25 more
semanticscholar   +1 more source

Computational Chemistry for the Identification of Lead Compounds for Radiotracer Development

Pharmaceuticals, 2023
The use of computer-aided drug design (CADD) for the identification of lead compounds in radiotracer development is steadily increasing. Traditional CADD methods, such as structure-based and ligand-based virtual screening and optimization, have been ...
Chia-Ju Hsieh, Sam Giannakoulias, E. James Petersson, Robert H. Mach   +3 more
doaj   +1 more source

Predictiveness curves in virtual screening [PDF]

Journal of Cheminformatics, 2015
In the present work, we aim to transfer to the field of virtual screening the predictiveness curve, a metric that has been advocated in clinical epidemiology. The literature describes the use of predictiveness curves to evaluate the performances of biological markers to formulate diagnoses, prognoses and assess disease risks, assess the fit of risk ...
Aurélien Latouche, Matthieu Montes, Charly Empereur-Mot, Hélène Guillemain, Jean-François Zagury, Vivian Viallon, Vivian Viallon   +6 more
openaire   +3 more sources