Structure Based Virtual Screening
Cheminformatics approaches to structure based virtual screening : methodology development and applications
... protein structure based scoring functions about specific functional groups that are primarily responsible for the discriminatory power of the QSAR models but most likely are not adequately scored by the ...
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Structure-based virtual screening campaigns on curcuminoids as potent ligands for histone deacetylase-2
... (Received: November 21, 2015; Accepted: February 26, 2016) ABSTRACT Curcumin was reported to reverse the decrease in histone deacetylase-2 (HDAC2) protein expression in inflammatory diseases of the lung, including ...
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HIGH THROUGHPUT STRUCTURE BASED VIRTUAL SCREENING TARGETING CNS FOR INHIBITED ACETYLCHOLINESTERASE REACTIVATION
... high-throughput structure-based virtual screening and docking by using LOPAC database targeting CNS for inhibited acetylcholinesterase ...throughput virtual screening, Inventus™ ...
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In silico design of new MPS1 inhibitors via a validated structure-based virtual screening approach
... It is clearly critical to keep exploring new small molecule inhibitors that specifically target MPS1 until reliable highly specific molecules pass the clinical studies. Herein, we optimize and analyze MPS1-ligand ...
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Identification of <em>Mycobacterium tuberculosis</em> BioA inhibitors by using structure-based virtual screening
... for structure-based virtual ...study. Structure-based virtual screening was carried out against the active site of BioA by using NCI library containing diverse compounds ...
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BINARY QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP ANALYSIS IN RETROSPECTIVE STRUCTURE BASED VIRTUAL SCREENING CAMPAIGNS TARGETING ESTROGEN RECEPTOR ALPHA
... prospective screening is therefore highly ...alpha, Structure-based virtual screening, Recursive partition and regression tree, Molecular docking, Protein-ligand interaction ...
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Structure based virtual screening for identification of novel inhibitors against bace1 from selective medicinal plant compounds
... Moreover BACE1-null mice are fertile and exhibit relatively mild phenotypes such as hypomyelination (Hu X et al., 2006 and Willem M et al., 2006) and schizophrenia-like behaviors (Savonenko AV et al., 2008; XiaoyangLuo ...
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Structure-based virtual screening and molecular docking for the identification of potential multi-targeted inhibitors against breast cancer
... 1. structure-based virtual screening To identify anti-breast cancer compounds, a database of ~ 3 million compounds was screened by the application of a series of filters (LRo5, drug likeness, ...
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Discovery of Thienoquinolone Derivatives as Selective and ATP Non-Competitive CDK5/p25 Inhibitors by Structure-Based Virtual Screening
... novel structure-based virtual screening protocol comprised of e- pharmacophore models and virtual screening work-flow was used to identify nine compounds from a commercial ...
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A Free Web-Based Protocol to Assist Structure-Based Virtual Screening Experiments
... Int. J. Mol. Sci. 2019, 20, 4648 11 of 15 The preparation of the chemical library is of critical importance for the success of the virtual screening exercise. FAF-Drug4 can filter a chemical library of up ...
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An Integrated Pan-Cancer Analysis and Structure-Based Virtual Screening of GPR15
... 2.8 Virtual screening and molecular docking results We utilized the virtual screening technique to identify potential antagonists exhibiting adequate binding ...shape based ...
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Performance of machine-learning scoring functions in structure-based virtual screening
... Classical scoring functions have reached a plateau in their performance in virtual screening and binding affinity prediction. Recently, machine-learning scoring functions trained on protein-ligand complexes ...
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Quantum chemical approaches in structure-based virtual screening and lead optimization
... QUANTUM CHEMICAL APPROACHES IN PROTEIN-LIGAND DOCKING In silico molecular docking has been widely used to determine the binding mode (pose) of small-molecules to a binding site. However, the true potential of this ...
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Performance of machine-learning scoring functions in structure-based virtual screening
... Maciej Wójcikowski 1 , Pedro J. Ballester 2,3,4,5 & Pawel Siedlecki 1,6 Classical scoring functions have reached a plateau in their performance in virtual screening and binding affinity prediction. ...
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Structure-based virtual screening of pseudomonas aeruginosa lpxa inhibitors using pharmacophore-based approach
... crystal structure of PaLpxA has been resolved with substrate and product, providing definite enzyme catalysis and substrate-binding evidence that aid in the development of new classes of antibacterial agents [ 14 ...
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Structure Based Virtual Screening and Docking Studies of the Replicase Gene of Banana Bunchy Top Virus
... words: Virtual screening, structure based docking, replicase gene, banana bunchy top virus, ADME ...blind screening approach, with no knowledge about the compound or the approach that ...
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Applying DEKOIS 2.0 in structure-based virtual screening to probe the impact of preparation procedures and score normalization
... the virtual screening ...the virtual screening ...the screening performance. For virtual screening campaigns, we recommend to invest time and effort into including ...
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Identification of new inhibitors of Mdm2–p53 interaction via pharmacophore and structure-based virtual screening
... chemical structure similarities to nutlins, 20 imidazoles, 21 imidazothiazoles, 22 indoles, 23 spirooxindoles, 24 pyrrolidines, 25 isoquinolines, 26 piperidinones, 27 morpholinones, 28 and benzo- ...
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Structure-based virtual screening and characterization of a novel IL-6 antagonistic compound from synthetic compound database
... Furthermore, compound 1 did not have cytotoxic effect on hIL-6-unrelated cell lines in the engaged dose range. Interestingly, even though the compounds 2 and 3 showed better binding activity than compound 1, only ...
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Exploration of natural product ingredients as inhibitors of human HMG-CoA reductase through structure-based virtual screening
... 3D structure of hHMGR (1HWK from PDB [Protein Data Bank]) as the target and virtually screened the Traditional Chinese Medicine (TCM) database for tightly bound compounds, using the molecular modeling ...
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