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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 +6 more
openaire +3 more sources
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
doaj +1 more source
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
doaj +1 more source
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
doaj +1 more source
DrugRep: an automatic virtual screening server for drug repurposing
Acta Pharmacologica Sinica, 2022 Computationally identifying new targets for existing drugs has drawn much attention in drug repurposing due to its advantages over de novo drugs, including low risk, low costs, and rapid pace.
Jian-Hong Gan +6 more
semanticscholar +1 more source
Molecular docking-based computational platform for high-throughput virtual screening
CCF Transactions on High Performance Computing, 2022 Structure-based virtual screening is a key, routine computational method in computer-aided drug design. Such screening can be used to identify potentially highly active compounds, to speed up the progress of novel drug design.
Baohua Zhang +3 more
semanticscholar +1 more source
Nature Communications, 2022 With the ever-increasing number of synthesis-on-demand compounds for drug lead discovery, there is a great need for efficient search technologies. We present the successful application of a virtual screening method that combines two advances: (1) it ...
P. Beroza +9 more
semanticscholar +1 more source
Scientific Reports, 2021 X-linked inhibitor of apoptosis protein (XIAP) is a member of inhibitor of apoptosis protein (IAP) family responsible for neutralizing the caspases-3, caspases-7, and caspases-9.
F. A. D. M. Opo +5 more
semanticscholar +1 more source
Molecules, 2022 NIMA-related kinase7 (NEK7) plays a multifunctional role in cell division and NLRP3 inflammasone activation. A typical expression or any mutation in the genetic makeup of NEK7 leads to the development of cancer malignancies and fatal inflammatory disease,
Mubashira Aziz +9 more
semanticscholar +1 more source
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
doaj +1 more source