Safety of 2-Aminoquinazolin-4(3H)-one. Aromatic compounds can be divided into two categories: single heterocycles and fused heterocycles. Compound: 2-Aminoquinazolin-4(3H)-one, is researched, Molecular C8H7N3O, CAS is 20198-19-0, about Energetic analysis of fragment docking and application to structure-based pharmacophore hypothesis generation. Author is Loving, Kathryn; Salam, Noeris K.; Sherman, Woody.
We have developed a method that uses energetic anal. of structure-based fragment docking to elucidate key features for mol. recognition. This hybrid ligand- and structure-based methodol. uses an at. breakdown of the energy terms from the Glide XP scoring function to locate key pharmacophoric features from the docked fragments. First, we show that Glide accurately docks fragments, producing a root mean squared deviation (RMSD) of <1.0 Å for the top scoring pose to the native crystal structure. We then describe fragment-specific docking settings developed to generate poses that explore every pocket of a binding site while maintaining the docking accuracy of the top scoring pose. Next, we describe how the energy terms from the Glide XP scoring function are mapped onto pharmacophore sites from the docked fragments in order to rank their importance for binding. Using this energetic anal. we show that the most energetically favorable pharmacophore sites are consistent with features from known tight binding compounds Finally, we describe a method to use the energetically selected sites from fragment docking to develop a pharmacophore hypothesis that can be used in virtual database screening to retrieve diverse compounds We find that this method produces viable hypotheses that are consistent with known active compounds In addition to retrieving diverse compounds that are not biased by the co-crystallized ligand, the method is able to recover known active compounds from a database screen, with an average enrichment of 8.1 in the top 1% of the database. As far as I know, this compound(20198-19-0)Safety of 2-Aminoquinazolin-4(3H)-one can be applied in many ways, which is helpful for the development of experiments. Therefore many people are doing relevant researches.
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Chiral nitrogen ligands in late transition metal-catalysed asymmetric synthesis—I. Addressing the problem of ligand lability in rhodium-catalysed hydrosilations,
Nitrogen-Containing Ligands for Asymmetric Homogeneous and Heterogeneous Catalysis