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Virtual screening of bioassay data [PDF]
Journal of Cheminformatics, 2009 Background There are three main problems associated with the virtual screening of bioassay data. The first is access to freely-available curated data, the second is the number of false positives that occur in the physical primary screening process, and ...
Schierz Amanda C
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Convolutional architectures for virtual screening [PDF]
BMC Bioinformatics, 2020 Background A Virtual Screening algorithm has to adapt to the different stages of this process. Early screening needs to ensure that all bioactive compounds are ranked in the first positions despite of the number of false positives, while a second ...
Isabella Mendolia +4 more
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Sequence-based virtual screening using transformers [PDF]
Nature CommunicationsProtein-ligand interactions play central roles in myriad biological processes and are of key importance in drug design. Deep learning approaches are becoming cost-effective alternatives to high-throughput experimental methods for ligand identification ...
Shengyu Zhang +6 more
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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
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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
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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 +3 more
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Machine-Learning-Enabled Virtual Screening for Inhibitors of Lysine-Specific Histone Demethylase 1
Molecules, 2021 A machine learning approach has been applied to virtual screening for lysine specific demethylase 1 (LSD1) inhibitors. LSD1 is an important anti-cancer target.
Jiajun Zhou +7 more
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Molecules, 2020 Autotaxin (ATX) is considered as an interesting drug target for the therapy of several diseases. The goal of the research was to detect new ATX inhibitors which have novel scaffolds by using virtual screening.
Ji-Xia Ren, Rui-Tao Zhang, Hui Zhang
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Computational strategies for PROTAC drug discovery
Acta Materia Medica, 2023 Proteolysis-targeting chimeras (PROTACs), a novel targeted protein degradation technology for potential clinical drug discovery, is composed of a protein-targeting ligand covalently linked to an E3 ligase ligand.
Jia Wu, Wanhe Wang, Chung-Hang Leung
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Probabilistic Approach for Virtual Screening Based on Multiple Pharmacophores
Molecules, 2020 Pharmacophore modeling is usually considered as a special type of virtual screening without probabilistic nature. Correspondence of at least one conformation of a molecule to pharmacophore is considered as evidence of its bioactivity.
Timur I. Madzhidov +3 more
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