W. Graham Richards

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Finding a set of molecules, which closely resemble a given lead molecule, from a database containing potentially billions of chemical structures is an important but daunting problem. Similar molecular shapes are particularly important, given that in biology small organic molecules frequently act by binding into a defined and complex site on a macromolecule.(More)
Cholesterol molecules were put into a computer-modeled hydrated bilayer of dimyristoyl phosphatidyl choline molecules, and molecular dynamics simulations were run to characterize the effect of this important molecule on membrane structure and dynamics. The effect was judged by observing differences in order parameters, tilt angles, and the fraction of(More)
A comparative study of quantitative structure-activity relationships involving diaminopyrimidines as DHFR inhibitors using regression analysis and the neural-network approach suggests that the neural network can outperform traditional methods. The technique permits the highlighting the functional form of those parameters which have an influence on the(More)
An assignment strategy involving 1H-1H correlated spectroscopy (COSY), relayed correlation spectroscopy (RECSY), nuclear Overhauser effect spectroscopy (NOESY), and triple quantum filtered correlated spectroscopy (TQCOSY) is described for six related N-linked oligosaccharides. These are of three "types", i.e., complex, bisected complex, and oligomannose.(More)
Self-organizing molecular field analysis (SOMFA) is a novel technique for three-dimensional quantitative structure-activity relations (3D-QSAR). It is simple and intuitive in concept and avoids the complex statistical tools and variable selection procedures favored by other methods. Our calculations show the method to be as predictive as the best 3D-QSAR(More)
Aldose reductase (ALR2) has received considerable attention due to its possible link to long-term diabetic complications. Although crystal structures and kinetic data reveal important aspects of the reaction mechanism, details of the catalytic step are still unclear. In this paper a computer simulation study is presented that utilizes the hybrid quantum(More)
A computer-modeled hydrated bilayer model of the lipid 2,3-dimyristoyl-D-glycero-1-phosphorylcholine in the L alpha phase was built. Particular care was taken in building the starting structure with the inclusion of structural detail reported in experiments on the L alpha phase. Molecular dynamics simulations using the molecular dynamics and energy(More)
W. Graham Richards Physical Chemistry Laboratory, Oxford University South Parks Road, Oxford OX1 342, UK Abstract Two distinct approaches are possible in the area of computer-aided drug design. If the molecular structure of the target macromolecule is known the methods are obvious and direct and have achieved a high level of sophistication. That area may be(More)
An analytic technique for the comparison of molecular shape is presented. The new procedure fits Gaussian functions to the ST03G atomic orbital derived electron density functions of different atom types. The Gaussian functions are then used analytically within the Carbo similarity index. Similarity results produced by these functions are evaluated rapidly(More)