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NCI Standard Anticancer Agents

Source Notebook

Dataset of the NCI standard anticancer agents

Details

The list of compounds designated standard agents was originally determined by M.R. Boyd. He chose 171 drugs with cancer treatment New Drug Applications or Investigational New Drug Applications as well as compounds that had reached a particular high stage of interest at the National Cancer Institute (NCI) in recent years for the list.
A Dataset of 171 unique molecules representing the standard agents.
Contains chemical structures, computed 3D geometries, and external identifiers.

Examples

Basic Examples

In[1]:=
ncisaa = ResourceData[\!\(\*
TagBox["\"\<NCI Standard Anticancer Agents\>\"",
#& ,
BoxID -> "ResourceTag-NCI Standard Anticancer Agents-Input",
AutoDelete->True]\)];

Get information on methotrexate:

In[2]:=
sample = First[
  Normal[Values[ncisaa[Select[#Name === "methotrexate" &], All]]]]
Out[2]=

Visualize the molecule:

In[3]:=
MoleculePlot3D[sample["Molecule"]]
Out[3]=

Visualizations

For an idea of the size of the molecules in the set, make a histogram of their atom counts:

In[4]:=
Histogram[
 MoleculeProperty["AtomCount"] /@ DeleteMissing[Normal[ncisaa[Values, "Molecule"]]]]
Out[4]=

Find all nitrosoureas in the data:

In[5]:=
nourPattern = MoleculePattern[{"C", "O", "N", "N", "N", "O"}, {Bond[{1, 2}, "Double"], Bond[{1, 3}, "Single"], Bond[{1, 4}, "Single"], Bond[{3, 5}, "Single"], Bond[{5, 6}, "Double"]}];
In[6]:=
nitrosoureas = ncisaa[Select[
   If[MoleculeQ[#Molecule], MoleculeContainsQ[#Molecule, nourPattern],
      False] &], All]
Out[6]=

Make 3D plots of all of them, highlighting the nitrosourea moiety:

In[7]:=
MoleculePlot3D[#["Molecule"], nourPattern, PlotLabel -> #["Name"]] & /@
  Normal[nitrosoureas[Values, {"Name", "Molecule"}]]
Out[7]=

Wolfram Research, "NCI Standard Anticancer Agents" from the Wolfram Data Repository (2021) 

License Information

"http://creativecommons.org/licenses/by-nc/3.0/", The data is under the "Creative Commons Attribution-NonCommercial License".

Data Resource History

Source Metadata

Publisher Information