Binding predictions

The enhanced binding predicts a catalytic potential for these solutions and prompted us to investigate the influence of the different types of micelles on the rate of the copper-ion catalysed reaction. Table 5.5 summarises the results, which are in perfect agreement with the conclusions drawn from the complexation studies. 

Lo Piparo, E., Koehler, K., Chana, A. and Benfenati, E. (2006) Virtual screening for aryl hydrocarbon receptor binding prediction. Journal of Medicinal Chemistry, 49, 5702-5709. 

Creese, I., Burt, D.R., Snyder, S.H. Dopamine receptor binding predicts clinical and pharmacological potencies of antischizophrenic drugs. Science 192. 481-483. 1976. 

Hamik A. Peroutka SJ. Differential interactions of traditional and novel anti-emetics with dopamine D2 and 5-hydroxytryptamine3 receptors. Cancer Chemotherapy Pharmacology. 1989 24(5) 307-10. Peroutka SJ, Snyder SH. Anti-emetics Neurotransmitter receptor binding predicts therapeutic actions. Lancet 1982 i 658-69. 

Vinson, C. R., Hai, T., and Boyd, S. M. (1993). Dimerization specificity of the leucine zipper-containing bZIP motif on DNA binding Prediction and rational design. 

By means of AutoDock [134] and Gold software [135], laulimalide, peloruside and paclitaxel were docked in this structure, but only the former two compounds were able to give profitable interactions, mainly because of the overall size of the ligands. Nevertheless, the calculated binding energies for laulimalide and peloruside into the paclitaxel binding site were favorable to interaction, as well as the binding predictions performed with the pseudoreceptor model [133],... 

Wang P, Sidney J, Dow C et al (2008) A systematic assessment of MHC class II peptide binding predictions and evaluation of a... 

Lin HH, Zhang GL, Tongchusak S et al (2008) Evaluation of MHC-II peptide binding prediction servers applications for vaccine research. BMC Bioinformatics 9(Suppl 12) S22... 

A. P. Robertson and J. O. Leckie, Cation Binding Predictions of Surface Complexation Models Effects of pH, Ionic Strength, Cation Loading, Surface Complex, and Model Fit, J. Colloid Interface Sci. 188, 444 (1997). 

Robertson A. and Leckie J. O. (1997) Cation binding predictions of surface complexation models effects of pH, ionic strength, cation loading, surface complex, and model fit. J. Colloid Interface Sci. 188, 444-472. 

Predicted values were scaled from in vitro half-life data using liver microsomes and the well-stirred model of hepatic extraction. Hepatic Cl predictions were corrected for plasma and microsomal protein binding. Predicted total Cl was obtained by adding in renal Cl estimates which were, in turn, scaled allometrically (Y = aW015). 

Hertz, T., Yanover, G. PepDist A new framework for protein-peptide binding prediction based on learning peptide distance functions. BMG Bioinformatics 2006, 7 (Suppl 1), S3. 

The concerted model (in which all subunits change conformation in response to the first instance of substrate binding) predicts that the change in f should precede the change... 

Binding predictions were obtained for the entire inhibitor set at each resolution and the results plotted separately for learning and test set members in Figure 9. 

Figure 12. HASL logic flow chart. [A] input of Cartesian coordinates for structure, [B] generation of lattice containing spatial and physlochemlcal information, [C] fitting routine Involving superposition of molecular lattice on HASL, [D] generation of results, which Include binding prediction, record (HISTORY) files, and options to merge lattices and/or calculate partial pKl distribution.

Figure 5.3 Binding prediction of the amino acid sequence of a nonameric peptide to a genetically determined MHC grove (e.g., HLA-A 0201).

When experimental methods to measure proton affinity distribution spectra (PADs) from potentiometric titration data became available [54a], it was found by Contescu et al. [58] that the apparent values of proton binding constants identified from PADs were in semiquantitative agreement with log K values for binding predicted by the MUSIC model (Table 1). The characteristic PADs for several oxides are shown in Fig. 2. 

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