Biological activity profile

J, P Willett and ] Bradshaw 1998. Identification Of Biological Activity Profiles Using Sub- tural Analysis And Genetic Algorithms. Journal of Chemical Information and Computer Science 55-179. 

Fliri AF, Loging WT, Thadeio PF, Volkmann RA. Biological spectra analysis Linking biological activity profiles to molecular structure. Proc Natl Acad Sci USA 2005 102 261-6. 

P. J. Lewi, Spectral mapping, a technique for classifying biological activity profiles of chemical compounds. Arzneim. Forsch. (Drug Res.), 26 (1976) 1295-1300. 

Fliri, A.F., Loging, W.T., Thadeio, P. and Volkmann, R.A. (2005) Biological spectra analysis linking biological activity profiles to molecular structure. Proceedings of the National Academy of Sciences of the United States of America, 102, 261-266. 

While this may in fact be the case for natural product mixtures, it is rarely the case when dealing with synthesized mixtures. Despite our attempts to create real molecular diversity in the test tube, our efforts have not even begun to anticipate the true diversity of atomic connectivity within "drug space" (estimated to be of the order of 1063 unique compounds, theory, famously in this case, greatly outpacing the amount of matter in the universe). Thus, combinatorial chemistry was never practically able to produce true chemical diversity and compounds produced in such library format ended up looking very much like one another, with the attendant similarities in biological activity profiles. 

Gillet, V.J., Willett, P., Bradshaw, J. Identification of biological activity profiles using substmctural analysis and genetic algorithms. /. Chem. Inf. Comput. Sci. 1998, 38, 165-179. 

In some cases, the simple modification of a drug structure can essentially modify the biological activity profile, whilst preserving some part of the original activity. Drospirenone (see Chapter 11-17), an orally active progestin contraceptive with antimineralcorticoid properties, is an example of an analogue-based drug discovery process that started from the diuretic spironolactone. 

There are many tools available to fingerprint complex mixtures and define a unique signature for each component—including but not limited to infrared (IR), ultraviolet (UV), NMR and MS—often in conjunction with non-spec -troscopic parameters and properties such as source organism taxonomy, chromatographic retention time and biological activity profiles. 

Since the final purpose of pharmaceutical studies to find hits leads with the required, but without unwanted, properties the virtual screening should provide the estimation of general biological activity profile because such experimental studies are highly expensive and time-consuming. 

The computer program PASS was designed to predict many kinds of biological activity simultaneously based on the structural formulae of chemical compounds. Thus, PASS may estimate the biological activity profiles for virtual molecules, prior to their chemical synthesis and biological testing. 

Kupeli E, Aslan M, Gurbuz I, Yesilada E. Evaluation of in vivo biological activity profile of isoorientin. Z Naturforsch [C] 2004 59(ll-12) 787-90. 

This is a drug-like score derived by a substructural analysis approach used to calculate biological activity profiles, which contain weights that describe the differential occurrences of selected molecular properties in active and inactive molecules [Gillet, Willett et al, 1998]. 

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