Results 1 to 10 of about 2,795,372 (389)

Virtual Screening with Gnina 1.0 [PDF]

Molecules, 2021
Virtual screening—predicting which compounds within a specified compound library bind to a target molecule, typically a protein—is a fundamental task in the field of drug discovery.
Jocelyn Sunseri, David Ryan Koes
doaj   +6 more sources

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

Journal of Chemical Information and Modeling, 2004
A critical barrier to entry into structure-based virtual screening is the lack of a suitable, easy to access database of purchasable compounds. We have therefore prepared a library of 727,842 molecules, each with 3D structure, using catalogs of compounds
John J. Irwin, Brian K. Shoichet
openalex   +2 more sources

Effectiveness of graph-based and fingerprint-based similarity measures for virtual screening of 2D chemical structure databases. [PDF]

, 2002
This paper reports an evaluation of both graph-based and fingerprint-based measures of structural similarity, when used for virtual screening of sets of 2D molecules drawn from the MDDR and ID Alert databases.
John W. Raymond, Peter Willett
openalex   +4 more sources

Drug Design by Pharmacophore and Virtual Screening Approach

Pharmaceuticals, 2022
Computer-aided drug discovery techniques reduce the time and the costs needed to develop novel drugs. Their relevance becomes more and more evident with the needs due to health emergencies as well as to the diffusion of personalized medicine ...
Deborah Giordano, Carmen Biancaniello, Maria Antonia Argenio, Angelo Facchiano   +3 more
doaj   +2 more sources

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

Comprehensive Survey of Consensus Docking for High-Throughput Virtual Screening

Molecules, 2022
The rapid advances of 3D techniques for the structural determination of proteins and the development of numerous computational methods and strategies have led to identifying highly active compounds in computer drug design.
Clara Blanes-Mira, Pilar Fernández-Aguado, Jorge de Andrés-López, Asia Fernández-Carvajal, Antonio Ferrer-Montiel, Gregorio Fernández-Ballester   +5 more
doaj   +2 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

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

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