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docking program flexx  (Tripos Inc)

 
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    Tripos Inc docking program flexx
    Docking Program Flexx, supplied by Tripos Inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
    https://www.bioz.com/product/docking+program+flexx/docking+program+flexx/pmc03910736-112-1-8
    Average 90 stars, based on 1 article reviews
    docking program flexx - by Bioz Stars, 2026-10
    90/100 stars

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    other:

    Article Title: Flavonoids as substrates and inhibitors of myeloperoxidase: molecular actions of aglycone and metabolites.
    Article Snippet: Department of Food Science, Graduate School of Nutrition and Biosciences, The UniVersity of Tokushima, Tokushima 770-8503, Japan, Theoretical Chemistry for Drug DiscoVery, Institute of Health Biosciences, The UniVersity of Tokushima, Tokushima 770-8505, Japan, Department of Clinical Nutrition, Graduate School of Nutrition and Biosciences, The UniVersity of Tokushima, Tokushima 770-8503, Japan, School of Human Science and EnVironment, UniVersity of Hyogo, Himeji 670-0092, Japan, and DiVision of Nutrition and Health, School and Graduate School of Life Studies, Sugiyama Jogakuen UniVersity, Nagoya 464-8662, Japan

    Article Title: A novel series of imidazo[1,2-a]pyridine derivatives as HIF-1alpha prolyl hydroxylase inhibitors.
    Article Snippet: Utilizing modeling information from a recently resolved structure of human HIF-1a prolyl hydroxylase (EGLN1) and structure-based design, a novel series of imidazo[1,2-a]pyridine derivatives was prepared.. The activity of these compounds was determined in a human EGLN1 assay and a limited SAR was developed.. 2006 Elsevier Ltd. All rights reserved.

    Binding Assay:

    Article Title: Antiviral Activity of (+)-Rutamarin against Kaposi's Sarcoma-Associated Herpesvirus by Inhibition of the Catalytic Activity of Human Topoisomerase II
    Article Snippet: .. The docking program FlexX encoded in SYBYL 7.3 (Tripos Inc.) was applied to identify the potential binding of ( )-rutamarin to the Topo II ATPase domain. ..

    Article Title: Antiviral Activity of (+)-Rutamarin against Kaposi's Sarcoma-Associated Herpesvirus by Inhibition of the Catalytic Activity of Human Topoisomerase II
    Article Snippet: .. The docking program FlexX encoded in SYBYL 7.3 (Tripos Inc.) was applied to identify the potential binding of (+)-rutamarin to the Topo IIα ATPase domain. ..

    Article Title: Jadomycin B, an Aurora-B kinase inhibitor discovered through virtual screening
    Article Snippet: .. A docking program FlexX encoded in SYBYL7.1 (Tripos Inc) that uses an incremental construction algorithm was applied to optimize the interaction between flexible ligands and the rigid binding sites. ..



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    The graph is divided into two phases, depicted on the left and the right, respectively. On the left half of the chart, we describe the selection of the best receptor and docking protocol combination; snapshots from MD simulations of ~ 800 ns were clustered and centroids were examined for their ROC performance (ability to discriminate between decoys and known hits). The best performing pair was “2JFZclstr3” as the receptor (derived from the PDB structure 2JFZ, as described in the Methods section) and docking was performed with <t>FlexX</t> <t>(BiosolveIT),</t> as described in the Methods section. The flowchart on the right-hand side is the actual virtual screening protocol that employs the validated 2JFZclstr3-FlexX (receptor and docking protocol) pair, including the experimental biophysical hit validation using SPR. The screening library employed was AnalytiCon’s MEGx natural products library.
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    The graph is divided into two phases, depicted on the left and the right, respectively. On the left half of the chart, we describe the selection of the best receptor and docking protocol combination; snapshots from MD simulations of ~ 800 ns were clustered and centroids were examined for their ROC performance (ability to discriminate between decoys and known hits). The best performing pair was “2JFZclstr3” as the receptor (derived from the PDB structure 2JFZ, as described in the Methods section) and docking was performed with FlexX (BiosolveIT), as described in the Methods section. The flowchart on the right-hand side is the actual virtual screening protocol that employs the validated 2JFZclstr3-FlexX (receptor and docking protocol) pair, including the experimental biophysical hit validation using SPR. The screening library employed was AnalytiCon’s MEGx natural products library.

    Journal: Communications chemistry

    Article Title: Decrypting a Cryptic Allosteric Pocket in H. pylori Glutamate Racemase

    doi: 10.1038/s42004-021-00605-z

    Figure Lengend Snippet: The graph is divided into two phases, depicted on the left and the right, respectively. On the left half of the chart, we describe the selection of the best receptor and docking protocol combination; snapshots from MD simulations of ~ 800 ns were clustered and centroids were examined for their ROC performance (ability to discriminate between decoys and known hits). The best performing pair was “2JFZclstr3” as the receptor (derived from the PDB structure 2JFZ, as described in the Methods section) and docking was performed with FlexX (BiosolveIT), as described in the Methods section. The flowchart on the right-hand side is the actual virtual screening protocol that employs the validated 2JFZclstr3-FlexX (receptor and docking protocol) pair, including the experimental biophysical hit validation using SPR. The screening library employed was AnalytiCon’s MEGx natural products library.

    Article Snippet: Two different docking programs where then used since each takes a different approach for ligand placement and for searching minimum energy confirmations: FlexX (part of LeadIT available from BioSolveIT GmbH) 51 – 52 and MOE 2016 38 .

    Techniques: Selection, Derivative Assay, Biomarker Discovery