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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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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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Virtual screening based on pharmacophore model for developing novel HPPD inhibitors
Pesticide Biochemistry and Physiology, 20224-Hydroxyphenylpyruvate dioxygenase (HPPD) is an important target for herbicide design. A multilayered virtual screening workflow was constructed by combining two pharmacophore models based on ligand and crystal complexes, molecular docking, molecular dynamics (MD), and biological activity determination to identify novel small-molecule inhibitors of ...
Jia-Yu, Wang +7 more
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Journal of Biomolecular Structure and Dynamics, 2022
Cancer remains the leading cause of mortality and morbidity in the world, with 19.3 million new diagnoses and 10.1 million deaths in 2020. Cancer is caused due to mutations in proto-oncogenes and tumor-suppressor genes.
Mehreen Ghufran +6 more
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Cancer remains the leading cause of mortality and morbidity in the world, with 19.3 million new diagnoses and 10.1 million deaths in 2020. Cancer is caused due to mutations in proto-oncogenes and tumor-suppressor genes.
Mehreen Ghufran +6 more
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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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Pharmacophore-based virtual screening and docking studies on Hsp90 inhibitors
SAR and QSAR in Environmental Research, 2010Hsp90 (Heat shock protein 90) is an important therapeutic target for the treatment of cancer. To identify important chemical features for Hsp90 inhibitory activity, a 3D-QSAR pharmacophore model was developed using a set of 61 inhibitors (a training set of 31 and a test set of 30 compounds) belonging to a series of 2-amino-6-halopurine and 7 ...
S, Saxena +3 more
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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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Advanced Theory and Simulations
The phosphatidylinositol‐3 kinase (PI3K) pathway is a crucial intracellular signaling pathway within living cells. The hyperactivation of PI3K signaling cascades is a common occurrence in human cancers, rendering PI3K a promising therapeutic target ...
Shuo Qiu +8 more
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The phosphatidylinositol‐3 kinase (PI3K) pathway is a crucial intracellular signaling pathway within living cells. The hyperactivation of PI3K signaling cascades is a common occurrence in human cancers, rendering PI3K a promising therapeutic target ...
Shuo Qiu +8 more
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Journal of Biomolecular Structure and Dynamics, 2020
Tumour hypoxia results in dramatic changes in the gene expression, proliferation and survival of tumour cells. The tumour cells shift towards anaerobic glycolysis which results in change of pH in their microenvironment.
Avinash Kumar, E. Rathi, S. Kini
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Tumour hypoxia results in dramatic changes in the gene expression, proliferation and survival of tumour cells. The tumour cells shift towards anaerobic glycolysis which results in change of pH in their microenvironment.
Avinash Kumar, E. Rathi, S. Kini
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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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