Medicinal Chemistry
simpler mathematical function is used, it may be calculated more rapidly, but will provide a cruder approximation of the numeric ...
of electrons and electron properties. Molecular mechanics, on the other hand, does not consider electrons explicitly. In molecul ...
Or whereVrrepresents bond length energies,Vθrepresents bond angle energies,Vωrepresents dihedral angle energies, and Vnbrepresen ...
drugs or drug receptors, molecular mechanics is preferred. For a small molecule that is extremely flexible, one may wish to calc ...
interatomicdistances), but also on the conformation of the molecule (as defined by rotations around torsional angles). If the dr ...
Then, two randomly selected starting conformations for this molecule are generated; one conformation is termed “mother,” the oth ...
1.6.3 Applications of Quantum Pharmacology Calculations to “Small Molecule” Drug Studies Most drug molecules are classed as “sma ...
than merely providing structural information about geometries and conformations, quantum pharmacology calculations may be employ ...
A second application of quantum pharmacology is in the process of pseudoreceptor mapping. If, the pharmacophore for a family of ...
only a knowledge of primary structure? To date, the protein folding problem remains unsolved—we cannot predict the overall three ...
acetylcholine receptors, and even the voltage-gated sodium channel protein. Beyond this, tricyclic molecules have been suggested ...
1.6.6.1 X-Ray Crystallography When it comes to determining the geometry of a drug molecule, X-ray crystallography remains “the g ...
it is now possible to study families of compounds. Such X-ray studies provide valuable experimental information about the precis ...
infrared, using the appropriate detectors) and can be displayed in the form of a spectrum of absorption versus the irradiating f ...
instance, gives a triplet (—CH 3 split by the adjacent —CH 2 −group into three peaks) and a quartet (—CH2—split into four peaks ...
fly by studying a single frozen goose stacked amongst other frozen geese in a grocery store freezer.) NMR spectroscopy at least ...
Most recently, bioinformatics is being employed to understand the organization and function of the human genome. However, the us ...
Cheminformatics is also used extensively in “combichem” approaches to drug discovery (see chapter 3). If a high throughput assay ...
M. Charton, J. Motoc (Eds.) (1983). Steric Effects in Drug Design. Berlin: Springer. K. C. Chu (1980). The quantitative analysis ...
Selected References in Quantum Pharmacology Note: Over the past five years, the role of molecular modeling, bioinformatics, and ...
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