Quantitative Structure-Activity Relationship Analysisof Β-Amyloid Aggregation Inhibitors

Quantitative Structure-Activity Relationship Analysisof β-Amyloid Aggregation Inhibitors

Shiri Stempler1, Michal Levy-Sakin1, Anat Frydman-Marom1, Yaniv Amir1, Roni Scherzer-Attali1, Ludmila Buzhansky1, Ehud Gazit1 and Hanoch Senderowitz2*

Supporting Information

Content of SI

Table S1 (Training set molecules) ...... 2

Table S2 (Test set molecules)...... 4

Table S3 (List of descriptors calculated) ...... 5

TableS4(Compound attributes in training set) ...... 6

Table S5 (WEKA-J48 parameters)...... 6

Table S6 (Descriptorscorrelation matrix) ...... 7

Figure S1 (Molecular structures of compounds tested experimentally)...... 7

Table S1. Training set molecules

Table S2.Test set molecules.

* Compounds that were predicted falsely as positive by the DT model. ** Compounds that were predicted falsely as positive by the Bayesian model.

Table S3.List of descriptors calculated.

Table S4.Compound attributes in training set.

Table S5.WEKA-J48default parameters.

Table S6.Descriptors correlation matrix.

Figure S1. Molecular structures of three molecules that were tested experimentally in vitrofor Aβ aggregation inhibitory activity. (A) N,N'-bis(4-methylphenyl) ethanediamide (ABI-1), (B) 5,12-dihydroquinolino[2,3-b]acridine-7,14-dione (ABI-2), (C) N-(3-Indolylacetyl)-L-phenylalanine (ABI-3).

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