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Pharmmaker: Pharmacophore modeling and hit identification based on druggability simulations.
Lee JY, Krieger JM, Li H, Bahar I. Lee JY, et al. Protein Sci. 2020 Jan;29(1):76-86. doi: 10.1002/pro.3732. Epub 2019 Dec 4. Protein Sci. 2020. PMID: 31576621 Free PMC article.
An important consecutive step is to analyze the trajectories to construct pharmacophore models (PMs) to use for virtual screening of libraries of small molecules. While considerable success has been observed in this type of computer-aided drug discovery, a systemati …
An important consecutive step is to analyze the trajectories to construct pharmacophore models (PMs) to use for virtual screen …
Network-Based Target Prioritization and Drug Candidate Identification for Multiple Sclerosis: From Analyzing "Omics Data" to Druggability Simulations.
Yang J, Li H, Wang F, Xiao F, Yan W, Hu G. Yang J, et al. ACS Chem Neurosci. 2021 Mar 3;12(5):917-929. doi: 10.1021/acschemneuro.1c00011. Epub 2021 Feb 10. ACS Chem Neurosci. 2021. PMID: 33565875
Finally, druggability simulations and mutation enrichment analysis of the TNFAIP3 dimer presented two druggable sites. Follow-up pharmacophore model-based virtual screening of the two sites yielded 30 hit compounds with low energy scores. …
Finally, druggability simulations and mutation enrichment analysis of the TNFAIP3 dimer presented two druggable sites. Follow- …
Combined pharmacophore modeling, 3D-QSAR and docking studies to identify novel HDAC inhibitors using drug repurposing.
Liu J, Zhu Y, He Y, Zhu H, Gao Y, Li Z, Zhu J, Sun X, Fang F, Wen H, Li W. Liu J, et al. J Biomol Struct Dyn. 2020 Feb;38(2):533-547. doi: 10.1080/07391102.2019.1590241. Epub 2019 Apr 2. J Biomol Struct Dyn. 2020. PMID: 30938574
Histone deacetylases (HDACs), a critical family of epigenetic enzymes, has emerged as a promising target for antitumor drugs. Here, we describe our protocol of virtual screening in identification of novel potential HDAC inhibitors through pharmacophore modeling
Histone deacetylases (HDACs), a critical family of epigenetic enzymes, has emerged as a promising target for antitumor drugs. Here, we descr …
Fragment-based strategy for structural optimization in combination with 3D-QSAR.
Yuan H, Tai W, Hu S, Liu H, Zhang Y, Yao S, Ran T, Lu S, Ke Z, Xiong X, Xu J, Chen Y, Lu T. Yuan H, et al. J Comput Aided Mol Des. 2013 Oct;27(10):897-915. doi: 10.1007/s10822-013-9687-x. Epub 2013 Nov 1. J Comput Aided Mol Des. 2013. PMID: 24178966
Different with other studies focused on fragment library design and active fragment identification, a fragment-based strategy was developed in combination with three-dimensional quantitative structure-activity relationship (3D-QSAR) for structural optimization in th …
Different with other studies focused on fragment library design and active fragment identification, a fragment-based strategy …