Binding site detection

Schmidtke P, Souaille C, Estierme F et al (2010) Large-scale comparison of four binding site detection algorithms. J Chem Inf Model 50 2191-2200... 

Marcelo F, Dias C, Martins A, Madeira PJ, Jorge T, Florencio MH et al (2013) Molecular recognition ofrosmarinic acid from Salvia scla-reoides extracts by acetylcholinesterase A new binding site detected by NMR spectroscopy. Chemistry 19 6641-6649... 

Seco, J., Luque, F.J., and Barril, X. (2009) Binding site detection and druggability index from first principle. Journal of Medicinal Chemistry, 52, 2363-2371. 

This example assumes that RIA was chosen. The principle behind RIA is the competition between the analyte A and a radioactively tagged control C (e.g., a /-marked ester of the species in question) for the binding site of an antibody specifically induced and harvested for this purpose. The calibration function takes on the shape of a logistic curve that extends over about three orders of magnitude. (Cf. Fig. 4.38a.) The limit of detection is near the B/Bo = 1 point (arrow ) in the upper left corner, where the antibody s binding sites are fully sequestered by C the nearly linear center portion is preferrably used for quantitation. 

This chapter briefly reviews the present understanding of the chemistry, origin, and distribution of the saxitoxins and methods for their detection. The second section of this chapter discusses studies on their pharmacology directed toward an understanding of the molecular basis for their strong, highly selective interaction with the sodium channel binding site. 

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