Molecular design relationships

T A and H Kalayeh 1991. Applications of Neural Networks in Quantitative Structure-Activity ationships of Dihydrofolate Reductase Inhibitors, journal of Medicinal Chemistry 34 2824-2836. ik M and R C Glen 1992. Applications of Rule-induction in the Derivation of Quantitative icture-Activity Relationships. Journal of Computer-Aided Molecular Design 6 349-383. 

Van Regenmortel, M. H. V. (1999c), Molecular design versus empirical discovery in peptide-based vaccines. Coming to terms with fuzzy recognition sites and ill-defined structure-function relationships in immunology , Vaccine, 18, 216-221. 

Domain Where Physics, Chemistry, Biology, and Technology Meet (see above) p. 11. The paper, Use of quantitative structure-property relationships in predicting the Krafft point of anionic surfactants by M. Jalali-Heravi and E. Konouz, Internet Electronic Journal of Molecular Design, 2002, 1, 410, has a nice introduction and useful references. It can be downloaded at http //www.biochempress.com/av01 0410.html. 

An understanding of the relationships between sequence, structure, and function of /l-solenoid proteins also opens the way for successful de novo molecular design of such molecules, with applications in nanotechnology or biomaterial studies. For example, these structures may allow the assembly of rigid and regular nanoscale lattices and display platforms (Hyman et aL, 2002) that are also durable in their resistance to high temperature, proteases, and other extreme conditions. 

The correct understanding of the relationships between chemical structure and properties in surfactants is most important to both their effective use in many applications and to molecular designing of new surfactants. Some reliable information is available on various structural effects in ionic surfactants. On the other hand, only a limited amount of reliable information is a-vailable for nonionics with much of the data in the literature being insufficient both in reliability and in the variety of structures dealt with, mainly because of the difficulty in obtaining well-characterized compounds. 

Studies on artificial ion channels are expected to provide important information on molecular mechanisms and to deepen our understanding of natural ion channels through the establishment of a detailed structure-function relationship. At the same time, the research will contribute to the fascinating area of nanoscale transducers, and may eventually lead to the development of so-called molecular ionics. Here, the author would like to describe the basic concept for the molecular design of various artificial ion channels and to compare their characteristics in the hope of stimulating a future explosion of this research field. Special attention is focused on non-peptidic approaches. Helical bundle approaches " and studies on modified antibiotics " are beyond the scope of this review. 

The purpose of this paper is to describe, from the standpoint of molecular design, the relationship between the chemical structures and physical... 

Voutchkova, A.M., Ferris, L.A., Zimmerman, J.B. and Anastas, P.T. (2010) Toward molecular design for hazard reduction - fundamental relationships between chemcial properties and toxicity. Tetrahedron, 66, 1030-1039. 

MOLECULAR DESIGN AND QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS... 

This section is concerned with the structure-properties relationships of 2,5-diarylsiloles and related compounds, including the substituent effects of 2,5-aryl groups, 3,4-substituents and 1,1-substituents on the silole rings. This fundamental study provides valuable information for the molecular design of new silole materials applicable to organic electronic devices. 

NPI-0052 represents the case of a natural product that entered the clinic without structural modification through synthesis or semi-synthesis. A growing body of structure-activity relationship (SAR) studies and structural biology data offer clear insights into its naturally optimised molecular design. 

So S-S (2000) Quantitative structure-activity relationships. In Clark DE (ed) Evolutionary algorithms in molecular design. Wiley-VCH, Weinheim... 

We discuss how the size of a library can he drastically reduced without loss of information or decreases in the chances of finding a lead compound. The approach is based on the use of statistical molecular design (SMD) for the selection oflibrary compounds to synthesise and test, followed by the use of quantitative structure activity relationships (QSARs) for the evaluation of the resulting test data. The use of SMD and QSAR is, in turn, critically dependent on an appropriate translation of the molecular structure to numerical descriptors, the recognition of inhomogeneities (clusters) in both the structural... 

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