Topological scoring

Topological Scoring by Protein-Ligand Interaction Fingerprint (IFP)... 

Fig. 15.18 Selected examples of the distribution of predicted PSA scores for diversity reagents within a 2400-member library built around a common core. Topological PSA scores were calculated according to the method published by ErtI and expressed in A. Significant number of predicted scores greater than 140 is sufficient criteria for deselection of that diversity reagent.

The inset in Figure 5.7 shows that both the RMSBC and RMSBP reach a minimum when four neurons are considered in the hidden layer. This was verified running more tests and it was concluded that this should be an optimum topology for this particular example. The best RMSBP corresponded to an ANN which yielded a 0.49 pg ml error. In addition, it was tested whether a larger or smaller number of PC scores might improve the predictions. Two extreme situations were studied considering 5 and 15 scores per sample. Improvements were not observed and, as a consequence, the net was not changed further. 

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