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    Schiff Nutrition International qsar models
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    Mine Safety Appliances 4d qsar methodology
    Operational steps in performing a <t>RD-4D-QSAR</t> analysis.
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    Image Search Results


    Operational steps in performing a RD-4D-QSAR analysis.

    Journal: Molecules

    Article Title: 4D-QSAR: Perspectives in Drug Design

    doi: 10.3390/molecules15053281

    Figure Lengend Snippet: Operational steps in performing a RD-4D-QSAR analysis.

    Article Snippet: 4D-QSAR As an evolution of Molecular Shape Analysis (MSA) [ , ], Hopfinger and co-workers proposed the 4D-QSAR formalism [ ], which includes the conformational flexibility and the freedom of alignment by ensemble averaging in the conventional three dimensional descriptors found in traditional 3D-QSAR methods.

    Techniques:

    Schematic representation of the 4D-QSAR steps for the generation of models.

    Journal: Molecules

    Article Title: 4D-QSAR: Perspectives in Drug Design

    doi: 10.3390/molecules15053281

    Figure Lengend Snippet: Schematic representation of the 4D-QSAR steps for the generation of models.

    Article Snippet: 4D-QSAR As an evolution of Molecular Shape Analysis (MSA) [ , ], Hopfinger and co-workers proposed the 4D-QSAR formalism [ ], which includes the conformational flexibility and the freedom of alignment by ensemble averaging in the conventional three dimensional descriptors found in traditional 3D-QSAR methods.

    Techniques:

    ( A ) Representation of the RI-4D-QSAR postulated “bioactive” conformation of the most potent inhibitor ( ATT14 ) of the training set docked at the TMPKmt active site. Only the main interacting residues in the pocket of the binding site are shown in stick model representations (carbon atoms in gray). The inhibitor ATT14 is presented as stick models (carbon atoms in magenta). The GCODs of the best 4D-QSAR model are also shown in the active site of the crystal structure of TMPKmt, represented as spheres of 1 Å radius. Inhibition-enhancing and inhibition diminishing GCODs are shown, respectively, as yellow and red spheres. The IPEs atom types are as follows: A = any; NP = nonpolar; HA = hydrogen bond acceptor. ( B ) Chemical structure of ATT14 , showing the main regions that contain pharmacophore sites, such as the sugar-pyrimidine ring structure and the 5′-arylthiourea moiety, which further can be explored to identify better inhibitors of TMPKmt.

    Journal: Molecules

    Article Title: 4D-QSAR: Perspectives in Drug Design

    doi: 10.3390/molecules15053281

    Figure Lengend Snippet: ( A ) Representation of the RI-4D-QSAR postulated “bioactive” conformation of the most potent inhibitor ( ATT14 ) of the training set docked at the TMPKmt active site. Only the main interacting residues in the pocket of the binding site are shown in stick model representations (carbon atoms in gray). The inhibitor ATT14 is presented as stick models (carbon atoms in magenta). The GCODs of the best 4D-QSAR model are also shown in the active site of the crystal structure of TMPKmt, represented as spheres of 1 Å radius. Inhibition-enhancing and inhibition diminishing GCODs are shown, respectively, as yellow and red spheres. The IPEs atom types are as follows: A = any; NP = nonpolar; HA = hydrogen bond acceptor. ( B ) Chemical structure of ATT14 , showing the main regions that contain pharmacophore sites, such as the sugar-pyrimidine ring structure and the 5′-arylthiourea moiety, which further can be explored to identify better inhibitors of TMPKmt.

    Article Snippet: 4D-QSAR As an evolution of Molecular Shape Analysis (MSA) [ , ], Hopfinger and co-workers proposed the 4D-QSAR formalism [ ], which includes the conformational flexibility and the freedom of alignment by ensemble averaging in the conventional three dimensional descriptors found in traditional 3D-QSAR methods.

    Techniques: Binding Assay, Inhibition