Bioactive molecules, design

Lin, T. C., Pavlik, P. A., Martin, Y. C. Use of molecular fields to compare series of potentially bioactive molecules designed by scientists or by computer. Tetrahedron Comput. Methodol. 1990, 3, 723—738. 

C. T. Lin, P. A. Pavlik, and Y. C. Martin, Tetrahedron Comput. Methodol., 3, 723 (1990). Use of Molecular Fields to Compare Series of Potentially Bioactive Molecules Designed by Scientists or by Computer. 

B and W J Howe 1991. Computer Design of Bioactive Molecules - A Method for Receptor-Based Novo Ligand Design. Proteins Structure, Function and Genetics 11 314-328. i H L 1965. The Generation of a Unique Machine Description for Chemical Structures - A hnique Developed at Chemical Abstracts Service. Journal of Chemical Documentation 5 107-113. J 1995. Computer-aided Estimation of Symthetic Accessibility. PhD thesis. University of Leeds, itan R, N Bauman, J S Dixon and R Venkataraghavan 1987. Topological Torsion A New )lecular Descriptor for SAR Applications. Comparison with Other Descriptors. Journal of emical Information and Computer Science 27 82-85. 

Green DVS. Automated three-dimensional structure generation. In Martin YC and Willett P, editors, Designing bioactive molecules. Three-dimensional techniques and applications. Washington DC, American Chemical Society, 1998 47-71. 

Stahl M. Structure-based library design. In Bohm HJ, Schneider G, editors. Virtual screening for bioactive molecules (Vol. 10 of Mannhold R, Kubinyi H, Timmerman H, editors. Methods and principles in medicinal chemistry). Wein-heim Wiley-VCH, 2000, pp. 229-64. 

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]. 

Predictive. All SPQR can be used to predict reactivities, chemical and physical properties and bioactivities. There are manifold practical applications of such predictions. Particular examples include the design of bioactive molecules such as medicinal drugs and... 

Schneider, G., Clement-Chomienne, O., Hilfiger, L, Schneider, P., Kirsch, S., Bohm, H., and Neidhart, W. Virtual screening for bioactive molecules by evolutionary de novo design. Angew. Chem., Int. Ed. 2000, 39, 4130-4133. 

Peptides function as neurotransmitters and hormones and thus are good starting materials when designing bioactive molecules. 

Our objective in this work is to present surveys of the methods now available for the quantitative treatment of steric effects in the design of bioactive molecules. Commonly, this consists in the modification of a lead compound by structural changes which result in a set of bioactive substances. The bioactivity is determined and then related to structure. This is generally carried out by means of multiple linear regression analysis using a correlation equation of the type... 

A second major area of interest in the design of bioactive molecules is that of the process of molecular recognition which is vital to the formation of the bas-rep complex. The functional groups required for recognition and activity, in their appropriate arrangement in space, or conformation, constitute the pharmacophore of a bas. The study of the possible conformations of a bas may be carried out by molecular mechanics or quantum chemical calculations. Another important factor is the nature and geometry of the receptor site. 

Hudecz, F. Design of synthetic branched-chain polypeptides as carriers for bioactive molecules. Anticancer Drugs 6 171-193, 1995. 

Design of Bioactive Molecules A Method for Receptor-Based De Novo Ligand Design. 

P. Willett and Y. C. Martin, Designing Bioactive Molecules Theory, Methods and Applications, American Chemical Society, Washington, DC, 1997. 

Chakraborty TK, Ghosh S, Jayaprakash S, Sugar amino acids and their uses in designing bioactive molecules, Curr. Med. Chem., 9(4) 421—35, 2002. 

JB Moon, WJ Howe (1991) Computer design of bioactive molecules A method for receptor-based de novo ligand design, Proteins Struct, Funct, Genet 11(4) 314—328... 

---