Results 1 to 10 of about 7,455 (134)
Combination of Docking-Based and Pharmacophore-Based Virtual Screening Identifies Novel Agonists That Target the Urotensin Receptor [PDF]
Molecules, 2022 The urotensin receptor (UT receptor), a G-protein-coupled receptor mediating urotensin-II and urotensin-II-related peptide signaling in the urotensinergic system, has multiple pharmacological activities.
Na Li +9 more
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Identification of Novel Src Inhibitors: Pharmacophore-Based Virtual Screening, Molecular Docking and Molecular Dynamics Simulations [PDF]
Molecules, 2020 Src plays a crucial role in many signaling pathways and contributes to a variety of cancers. Therefore, Src has long been considered an attractive drug target in oncology.
Yi Zhang +4 more
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Molecules, 2015 Computational methods are well-established tools in the drug discovery process and can be employed for a variety of tasks. Common applications include lead identification and scaffold hopping, as well as lead optimization by structure-activity ...
Teresa Kaserer +4 more
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Machine learning accelerates pharmacophore-based virtual screening of MAO inhibitors [PDF]
Scientific ReportsNowadays, an efficient and robust virtual screening procedure is crucial in the drug discovery process, especially when performed on large and chemically diverse databases.
Marcin Cieślak +3 more
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Molecules, 2011 The M2 channel protein on the influenza A virus membrane has become the main target of the anti-flu drugs amantadine and rimantadine. The structure of the M2 channel proteins of the H3N2 (PDB code 2RLF) and 2009-H1N1 (Genbank accession number GQ385383 ...
Ly Le +5 more
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Identification of Human Dihydroorotate Dehydrogenase Inhibitor by a Pharmacophore-Based Virtual Screening Study [PDF]
Molecules, 2022 Stefano Sainas +2 more
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Novel Scaffolds for Modulation of NOD2 Identified by Pharmacophore-Based Virtual Screening [PDF]
Biomolecules, 2022 Tihomir Tomasic +2 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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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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BMC Bioinformatics, 2020 Background Despite continued efforts using chemical similarity methods in virtual screening, currently developed approaches suffer from time-consuming multistep procedures and low success rates.
Prasannavenkatesh Durai +3 more
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