Peter A. Hunt

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The water soluble porphyrin tetrakis(4-N-methylpyridyl)porphine (H2TMpyP) and its copper(II) derivative (CuTMpyP) convert Z-poly(dG-dC) to the B-form. For H2TMpyP, the fraction Z character (fr-Z) is given by fr-Z = 1.0 - 21 rO and for CuTMpyP, fr-Z = .94 - 12 rO where rO identical to [Porphyrin]O/[DNA]O. Neither the manganese(III) derivative of of this(More)
The combination of 2-dimensional descriptors and classification analysis has seen limited use within drug design either due to the general nature of the descriptors used or by the drive to use only 3D information. We present the use of SIMCA as implemented by TRIPOS in conjunction with our in-house 2D topological descriptors as a means of giving chemically(More)
(n ! 2). In all cases, histological examination indicated normal spermatogenesis. We analyzed karyotypes and conducted STS-based assays for Yq microdeletions on eight individuals and detected no abnormalities. Seminiferous tubules were prepared for immunolocalization and fluorescence in situ hybridization (FISH) as described (5). We conducted standard(More)
G-protein coupled receptors (GPCRs) are the targets of over half of all prescribed drugs today. The UniProt database has records for about 800 proteins classified as GPCRs, but drugs have only been developed against 50 of these. Thus, there is huge potential in terms of the number of targets for new therapies to be designed. Several breakthroughs in GPCRs(More)
AIM The assumption in scaffold hopping is that changing the scaffold does not change the binding mode and the same structure-activity relationships (SARs) are seen for substituents decorating each scaffold. Results/methodology: We present the use of matched series analysis, an extension of matched molecular pair analysis, to automate the analysis of a(More)
(n 5 2). In all cases, histological examination indicated normal spermatogenesis. We analyzed karyotypes and conducted STS-based assays for Yq microdeletions on eight individuals and detected no abnormalities. Seminiferous tubules were prepared for immunolocalization and fluorescence in situ hybridization (FISH) as described (5). We conducted standard(More)
Neurosteroids have been shown to mediate some of their physiological effects via a modulatory site on type A inhibitory gamma-aminobutyric acid (GABAA) receptors. In particular, recent evidence has implicated selective potentiation of the delta subunit of GABAA receptors as an important mediator of in vitro and in vivo neurosteroid activity. However, this(More)
We describe methods for predicting cytochrome P450 (CYP) metabolism incorporating both pathway-specific reactivity and isoform-specific accessibility considerations. Semiempirical quantum mechanical (QM) simulations, parametrized using experimental data and ab initio calculations, estimate the reactivity of each potential site of metabolism (SOM) in the(More)
Drug discovery scientists often consider compounds and data in terms of groups, such as chemical series, and relationships, representing similarity or structural transformations, to aid compound optimisation. This is often supported by chemoinformatics algorithms, for example clustering and matched molecular pair analysis. However, chemistry software(More)
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