Design of compounds

Given that the pharmacological and biophysical properties of recombinant GABAa receptors have been shown to depend critically on their subunit composition, much effort has been directed towards understanding the assembly of native receptors. This could provide a rational basis for the design of compounds able to interact with specific... 

Manning, W. R. D. (1947) Engineering 163 (May 2nd) 349. The design of compound cylinders for high pressure service. 

The term biology-oriented synthesis (BIOS) [45] has been used to describe the design of compound libraries based on biologically relevant chemical space [46]. The areas in protein structures that participate in productive protein-ligand interactions have been, for the most part, already defined by natural products and drugs. Thus libraries inspired by natural products and other bioactive molecules are expected to have a higher probability of biologically activity than randomly synthesized molecules [47,48]. 

Knowledge of the intracellular thermodynamics and kinetics of metal metabolism may become useful in the design of compounds that alter intracellular metal ion availability. This in turn may be useful in controlling such biological phenomena as cancer cell proliferation, disorders of metal metabolism, and metal-induced neurotoxicity. 

Concept A major endeavor in science is the identification of compounds having a desired property. Historically, these compounds were found by the serendipitous testing of compound collections. More recently, the rational design of compounds has gained increased emphasis. Usually many iterations in the design, synthesis, and testing of compounds are required to iden-... 

The identification of compounds with a desired property is a central pursuit in science. In the field of drug discovery combinatorial chemistry has played an increasingly important role for identification and optimization of drug leads which target therapeutically important biomolecules. For the successful implementation of combinatorial methods, new and innovative synthesis methods have been developed. Additionally, novel conceptual approaches to the design of compounds have been pursued to more efficiently generate libraries of small molecules. 

While many of these methods are still utilized in situations where project information is scarce, new tools for the analysis and design of compound sets have allowed... 

The statistics-based approach described consists of a series of automated procedures, is easily reproducible, and can be recommended for the practical design of compound libraries targeted against biotargets, for which sufficiently large number of selective ligands is available. It is important to note that all the procedures described are computationally inexpensive and permit real-time calculations with moderate hardware requirements. 

Matter, H. Computational approaches towards the quantification of molecular diversity and design of compound libraries. In Modern Methods of Drug Discovery, Hillisch, A. and Hilgenfeld,... 

Three approaches may be taken to discover new herbicides. They are (a) the random screening of chemicals, (b) the use of known herbicides as lead compounds for a synthesis program, and (c) the design of compounds interfering with known metabolic processes - the "rational" approach. There are no publications in the field of herbicide discovery that would suggest that the latter approach has advanced very much beyond the theoretical stage. The second approach, sometimes referred to as the "me-too" approach, has both positive and negative features. The... 

There are several QSAR methods to assist in the design of compounds for medicinal use and deciding the method to use depends on the system of interest. The origin of the concept of QSAR is a debated topic, with most agreeing... 

Absorption is the process for which most is known about the influence of specific chemical properties. Nichols et al. [56] reviewed the literature and summarized the chemical properties and approaches to their assessment that appear to dominate adsorption (and metabolism) processes in fish. These properties and predictive tools could be used as guidance in the design of compounds with the potential for reduced likelihood of ecological effects, specifically bioconcentration and bioaccumulation. 

J. Kobylecki, and J. Steel, Combinatorial synthesis—the design of compound libraries and their application to drug discovery, Tetrahedron 5J 8135 (1995), and references cited therein (b) G. Lowe, Combinatorial chemistry, Chem. Soc. Rev. p. 309(1995) (c) E. R. Felder, The challenge of preparing and testing combinatorial compound libraries in the fast lane, at the front end of drug development, Chimia 48 531 (1994) (d) P. C. Andrews, D. M. Leonard, W. C. Cody, and T. 

The Editor would draw attention to the unsatisfactory state of the nomenclature of organometallic compounds in general. The designations of compounds in Volume XI. are those used in the original memoirs, since any attempt to alter these in a work of that description would only complicate matters. 

Theoretical ( in silico ) design of compounds possessing the desired properties is an ultimate objective of modeling. In chemoinformatics, it involves several stages, shown in Figure 5.12. The sets of carefully selected experimental data (1) are used... 

In the future, more correlations should be made, which may eventually allow the design of compounds with predicted luminescent properties. Furthermore, we feel the Ferguson model will be widely accepted and may guide subsequent thinking in the design of efficient luminescent ruthenium(II) complexes. 

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