Notes for this Supplemental Data Workbook:

1) Tabs NutConf1 through NutConf41 contain data pertaining to drug conformer comparisons to 41 nutlin 3a OMEGA generated conformers.

Column A contains the ZINC record number

Column B contains the Tanimoto Combo score rank

Column C contains the drug conformer associated with the rank

Column E contains the Color Tanimoto score rank

Column F contains the Tanimoto Combo score

Column G contains the Shape Tanimoto score

Column H contains the Color Tanimoto score

2)  Tab TC Rank Average contains rankings of the drugs by Tanimoto Score.

Column A contains the ZINC record number

Column B contains the average Tanimoto Combo rank associated with the drug

Column C contains the rank standard deviation

Columns D through AR lists the nutlin conformation number followed by the rank corresponding to the drug

3) Tab TC Score Average contains Tanimoto score data corresponding to each drug.

Column A contains the ZINC record number

Column B contains the common drug name

Column D contains the mean Tanimoto Combo score associated with the drug

Column E contains the rounded Tanimoto Combo score

Column F contains the Tanimoto Combo score standard deviation

Column G contains the rounded standard deviation

Column H contains the highest Tanimoto Combo score

Columns I through AW contains lists the nutlin conformation number followed by the Tanimoto Combo score corresponding to the drug

4) Tab Col Score Ave contains Color Tanimoto scores corresponding to each drug.

The columns in this tab are arranged identically to the previous tab, but with Color Tanimoto scores used instead of Tanimoto Combo scores

5) Tab Shape Score Ave contains Shape Tanimoto scores corresponding to each drug.

The columns in this tab are arranged identically to the previous tab, but with Shape Tanimoto scores used instead of Color Tanimoto scores