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 1. System requirements
 ● Internet Explorer 10 or later
 ● Java 1.7 or later
 2. Data description
 2.1 Raw data for chemicals
 ● Drug response data provided by NCI60, quantified by logGI50 [M] value which is the concentration required to inhibit the growth of an exposed cell line culture to 50% relative to the untreated control.
 2.2 zscore
 ● Normalized logGI50 data for chemicals as follows:
 , where x is logGI50 for a chemical, is the average of all chemicals; is the standard deviation of all chemicals.
 2.3 log2(gene expression)
 ● Microarray gene expression data for NCI60 cell lines (GEOID: GSE32474), released in a log2 scale following RMA normalization.
 2.4 Fold change and log2(fold change)
 ● Difference between the average of cell lines with a specific mutation/lineage and the median of all cell lines.
 ● Fold change based on zscore for chemicals and log2(fold change) based on log2(gene expression) for genes, respectively:
 and , where is the average of the cell lines with a specific mutation or lineage and is the median of all cell lines.
 2.5 Enrichment Score
 ● Odds ratio between the observed odds and the expected odds:



 , where FC for Δzscore for chemicals/log2(fold change) for genes, and p for a significance value.
 2.6 2Dbased similarity for chemicals
 ● Calculation between a query and the target structures in terms of structure description based on molecular fingerprints comprised of bit string (a sequence of 0 and 1).
 ● Three types of structural similarity (0≤range≤1):

Type  Equation 
Similarity  
Substructure  
Superstructure  
 , where
 N_{A}: the number of 1 bits in the query structure A,
 N_{B}: the number of 1 bits in the target structure B, and
 N_{A∩B}: the number of 1 bits common to both structure A and B.
 2.7 3D shape similarity for chemicals
 ● Threedimensional shapebased metrics (0≤TanimotoCombo≤2), implemented in the FastROCS package.
 2.8 Profile based similarity
 ● Pearson Correlation Coefficient of cell linebased profiles between chemicals, genes, a chemical and a gene.
 3. Software support
 ● MarvinSketch for structure editor and MarvinView for the 2D structures of chemicals developed by ChemAxon
 ● OpenBabel for generating 2D structure fingerprints
 ● Omega for generating 3D conformers and FastRocs for calculating 3D shape similarity developed by OpenEye
 4. Troubleshooting
 4.1 Java plugin error

  Check whether Java is installed in your computer. If not, install Java from here.
  Then, test whether JavaScript is enabled in your web browser here.
 Last update: July 2014
