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Pharmacophore-Based Virtual Screening
Current Medicinal Chemistry, 2008Virtual screening (VS) is an important component of cheminformatics and molecular modeling. An abundance of structural information, indicated by both the ever-increasing availability of 3-dimensional (3D) protein structures and the readiness of free conformational databases of commercially available compounds, such as ZINC, supplies a broad platform ...
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An integrated structure- and pharmacophore-based MMP-12 virtual screening
Molecular Diversity, 2018MMP-12 belongs to a large family of proteases called matrix metalloproteinases (MMPs) that degrades elastin. The main pathologic role of MMP-12 overexpression was suggested to be associated with pathogenesis mechanism of inflammatory respiratory diseases and atherosclerosis.
Mohammad Ramezani, Jamal Shamsara
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‘Fuzziness’ in pharmacophore-based virtual screening and de novo design
Drug Discovery Today: Technologies, 2010Virtual screening technology permits rapid sieving through large screening compound collections and virtual compound libraries. It fuels hit identification projects by providing isofunctional bioactive compounds that are structurally unrelated to the original query. Such valuable starting points for lead discovery can be obtained by pharmacophore-based
Alexander Klenner +3 more
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Virtual Screening for SARS-CoV Protease Based on KZ7088 Pharmacophore Points
Journal of Chemical Information and Computer Sciences, 2004Pharmacophore modeling can provide valuable insight into ligand-receptor interactions. It can also be used in 3D (dimensional) database searching for potentially finding biologically active compounds and providing new research ideas and directions for drug-discovery projects.
Suzanne W. Sirois +3 more
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Pharmacophore-Based Virtual Screening
2010This chapter is a review of the most recent developments in the field of pharmacophore modeling, covering both methodology and application. Pharmacophore-based virtual screening is nowadays a mature technology, very well accepted in the medicinal chemistry laboratory. Nevertheless, like any empirical approach, it has specific limitations and efforts to
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3D Pharmacophore Based Virtual Screening of A2A Adenosine Receptor Antagonists
Protein & Peptide Letters, 2010A(2A) adenosine receptor (A(2A)AR) antagonists are considered to be useful in cancer immunotherapy and vaccines and as potential drugs for the treatment of Parkinson's disease. To better understand the chemical features responsible for the recognition mechanism and the receptor-ligand interaction, we performed the molecular docking study using ...
Jing, Wei +3 more
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Identification of Novel Rab27a/Melanophilin Blockers by Pharmacophore-Based Virtual Screening
Applied Biochemistry and Biotechnology, 2013Melanocytes are unique cells that produce specific melanin-containing intracellular organelles called melanosomes. Melanosomes are transported from the perinuclear area of melanocytes toward the plasma membrane as they become more melanized in order to increase skin pigmentation.
Jong Young, Joung +7 more
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E-pharmacophore-based virtual screening to identify GSK-3β inhibitors
Journal of Receptors and Signal Transduction, 2015Glycogen synthase kinase-3β (GSK-3β) is a serine/threonine kinase which has attracted significant attention during recent years in drug design studies. The deregulation of GSK-3β increased the loss of hippocampal neurons by triggering apoptosis-mediating production of neurofibrillary tangles and alleviates memory deficits in Alzheimer's disease (AD ...
Pradeep, Natarajan +7 more
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Pharmacophore and Docking Based Virtual Screening of Validated Mycobacterium tuberculosis Targets
Combinatorial Chemistry & High Throughput Screening, 2015Target based virtual screening has surpassed ligand based virtual screening methods in the recent past mainly as it provides more clues regarding intermolecular interactions and takes into consideration the flexible receptor as well. The current methodology describes a computational strategy of predicting Mycobacterium tuberculosis (M.
Renu, Vyas +3 more
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Pharmacophore‐Based Virtual Screening to Aid in the Identification of Unknown Protein Function
Chemical Biology & Drug Design, 2012A pharmacophore‐based virtual screening method was developed and validated for use in predicting the function of a novel protein in terms of small metabolite binding. Five test cases were used for the validation study which spanned two different folds, four superfamilies, and three enzyme classes. Binding sites were predicted using a combination of two
Prema L, Mallipeddi +2 more
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