Table 1

Examples of the program input files
Format Example
CSV (Excel) ID Number, SMILES, Docking, Source, Synthesis Method
PLZKL-OMM-712, c1ccccc1, -5.2, "Pilzukil, Pharmaceuticals", Click Chemistry
PLZKL-OMM-677, CCOC, -9.3, Owen Moore Monet Pharma, Natural Product
Tab delimited ID Number SMILES Docking Source Synthesis Method
PLZKL-OMM-712 c1ccccc1 -5.2 Pilzukil Pharmaceuticals Click Chemistry
PLZKL-OMM-677 CCOC -9.3 Owen Moore Monet Pharm Natural Product

Both comma-separated values (CSV) and tab-delimited data are accepted. The first row must contain data labels. Subsequent rows contain the data associated with each molecule.

Durrant and Amaro

Durrant and Amaro BMC Bioinformatics 2014 15:159   doi:10.1186/1471-2105-15-159

Open Data