N
Noeris K. Salam
Researcher at University of Sydney
Publications - 24
Citations - 1285
Noeris K. Salam is an academic researcher from University of Sydney. The author has contributed to research in topics: Pharmacophore & Virtual screening. The author has an hindex of 15, co-authored 24 publications receiving 1154 citations. Previous affiliations of Noeris K. Salam include University of Perugia & Schrödinger.
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Novel method for generating structure-based pharmacophores using energetic analysis.
TL;DR: The combination of energy terms from a structure-based analysis with the speed of a ligand-based pharmacophore search results in a method that leverages the strengths of both approaches to produce high enrichments with a good diversity of active molecules.
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Synthesis, Activity, and Pharmacophore Development for Isatin-β-thiosemicarbazones with Selective Activity toward Multidrug-Resistant Cells
Matthew D. Hall,Noeris K. Salam,Jennifer L. Hellawell,Henry M. Fales,Caroline B. Kensler,Joseph A. Ludwig,Gergely Szakács,David E. Hibbs,Michael M. Gottesman +8 more
TL;DR: A quantitative structure-activity relationship (QSAR) model that yielded a cross-validated correlation coefficient of 0.85 effectively predicts the cytotoxicity of untested thiosemicarbazones and serves as effective approaches for predicting structures with MDR1-selective activity.
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Energetic analysis of fragment docking and application to structure-based pharmacophore hypothesis generation.
TL;DR: 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 is described and finds that this method produces viable hypotheses that are consistent with known active compounds.
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Novel PPAR-gamma agonists identified from a natural product library: a virtual screening, induced-fit docking and biological assay study.
TL;DR: In this study, structure‐based virtual screening of the PPAR‐gamma ligand binding domain against a natural product library has revealed 29 potential agonists, and induced‐fit docking investigations provide a detailed understanding on the ligands’ mechanism of action.
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Contribution of Explicit Solvent Effects to the Binding Affinity of Small-Molecule Inhibitors in Blood Coagulation Factor Serine Proteases
TL;DR: It is shown that the displacement of water from specific subpockets by the ligand can govern potency, especially for cases in which small chemical changes result in a substantial increase in potency.