Pharmacophore-based virtual screening
Identification of polyketide synthase 13 inhibitor: Pharmacophore-based virtual screening and molecular dynamics simulation
... of virtual screening method in drug discovery processes which reduce the overall time and ...The virtual screening involves the use of a large compound databases for identifying small ...
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Pharmacophore-Based Virtual Screening from Indonesian Herbal Database to Finding New Inhibitor of HDAC4 and HDAC7
... docking, pharmacophore approaches, and molecular dynamics simula- ...identify pharmacophore of HDAC4 and HDAC7. Method: In this research, pharmacophore-based virtual screening ...
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In-silico inhibition of galectin-1 during HIV-1 pathogensis: a pharmacophore based virtual screening, molecular docking & qsar studies
... A PHARMACOPHORE BASED VIRTUAL SCREENING, MOLECULAR DOCKING & QSAR STUDIES” by ARUN KUMAR MAURYA (212BM2013) submitted to the National Institute of Technology, Rourkela for the Degree of ...
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Development and application of fast fuzzy pharmacophore-based virtual screening methods for scaffold hopping
... ligand-based pharmacophore methods were able to perform “scaffold- hopping”, retrieving isofunctional but slightly different molecular scaffolds from the SPECS ...
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3D Pharmacophore-based Virtual Screening, Docking Approaches toward the Discovery of Novel HPPD Inhibitors
... screened virtual hits, docking analysis was performed at the active site of AtHPPD using ...These virtual 1196 molecules retrieved after pharmacophore-based screenings were subjected to ...
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Exploring Novel ALK Inhibitors Using Energy Based Pharmacophore Mapping and High Throughput Virtual Screening
... e-pharmacophore based virtual screening was employed to discover potent ALK inhibitors from a natural compound database, ...Result: Screening of TIPdb using the e-pharmacophore ...
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Pharmacophore and Molecular Docking-Based Virtual Screening of B-Cell Lymphoma 2 (BCL 2) Inhibitor from Zinc Natural Database as Anti-Small Cell Lung Cancer
... using pharmacophore- and molecular docking-based virtual screening to ZINC Natural Product ...of pharmacophore-based virtual screening to the three features of the ...
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Combining docking with pharmacophore filtering for improved virtual screening
... a virtual screening protocol is to use them for pre-screening, rather than post-screening, the docking ...called pharmacophore-based molecular docking, or PhDOCK [41], as it is a ...
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The pharmacophore kernel for virtual screening with support vector machines
... certainly benefit from the advances in this field. Among the possible extensions to our work, a first direction would be to test and validate different definitions and labeling for the vertices of the pharmacophores. We ...
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Structure-based virtual screening of pseudomonas aeruginosa lpxa inhibitors using pharmacophore-based approach
... Biomolecules 2019, 9, x; doi: www.mdpi.com/journal/biomolecules leads that have therapeutic potential by selectively targeting the active site of LpxA. The bioavailability for the leads was evaluated with the Swiss ADME ...
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PHARMACOPHORE MAPPING AND VIRTUAL SCREENING ON HUMAN ALPHA AMYLASE INHIBITORS
... developing pharmacophore model for set of inhibitor that possess anti amylase activity based on previous ...a pharmacophore model for these compound yields a hypothesis of ...Database ...
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Dynamic ligand-based pharmacophore modeling and virtual screening to identify mycobacterial cyclopropane synthase inhibitors
... these pharmacophore models were validated by mapping 23 active and 1398 inactive reference compounds of ...ligand- based pharmacophore models generated from the aver- aged structures of the cofactors ...
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Identification of new inhibitors of Mdm2–p53 interaction via pharmacophore and structure-based virtual screening
... Assessing structural similarities with known Mdm2 inhibitors To assess the structural similarities of the synthesized compounds with some known Mdm2 inhibitors, the 2D fingerprint calculation method from the ...
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Virtual screening and molecular docking of Anti-Antileishmanial for selected pharmacophore for visceral Leishmaniasis
... and based on further analysis of amino acid residues involved in the active ...knowledge based potentials and empirical scoring functions, which extracts empirical information from both the conformational ...
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In silico identification and evaluation of hits for the inhibition of topoisomerase-ii enzyme via structure based pharmacophore mapping and virtual screening
... ligand based pharmacophore computational modeling that elucidates important pharmacophoric features helpful for the inhibition of topoisomerase II activity of ...featured pharmacophore model of ...
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VIRTUAL SCREENING, PHARMACOPHORE MODELING, AND QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP STUDIES ON HISTAMINE 4 RECEPTOR
... is based on overlap of Vander Waals models of non-hydrogen atoms in each pair of structures, and Ssel represents selectivity score, and this accounts for what fraction of molecules is likely to match the ...
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Investigation of Phosphodiesterase 5A (PDE5A) Inhibitors by Pharmacophore Modeling, Virtual Screening and Molecular Docking Approach
... Many pharmacophore designing and modelling approaches were successfully and extensively utilized in virtual screening, de novo designing and lead ...structure based strategies are also ...
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A teach-discover-treat application of ZincPharmer: An online interactive pharmacophore modeling and virtual screening tool
... structure-based pharmacophore modeling, we selected six PDB structures of bound DHODH (1TV5, 3I65, 3I68, 3I6R, 3O8A, ...relevant pharmacophore features present in each ...sparse pharmacophore ...
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The discovery of potential acetylcholinesterase inhibitors: A combination of pharmacophore modeling, virtual screening, and molecular docking studies
... ligand based pharmacophore model: HipHop and ...generated based on the common features present in the training set ...QSAR pharmacophore models using DS ...QSAR pharmacophore was ...
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ENERGY BASED PHARMACOPHORE MODELING, VIRTUAL SCREENING, AND MOLECULAR DYNAMICS TO IDENTIFY POTENTIAL INHIBITORS FOR GLYCOGEN SYNTHASE KINASE 3 BETA
... Dataset Several phytocompounds were isolated from plants proved to improve wound healing. Sixty-three compounds were selected based on the literature of natural compounds. These compounds wound healing effects ...
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