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The website of our FP6 consortiumDeZnIT Go to DeZnIT website
InhibOx works closely with MolPort
MolPort

DLSPACE

CSPACE contains various molecules from many commercial vendors and in addition InhibOx has defined a filter flag which it can use to mark and extract molecules that are considered drug like by the following Lipinski like definition:

  • Molecular weight is less than 550...
  • A molecule contains at least one instance of aliphatic or aromatic N or O...
  • A molecule contains no more than 10 instances of aliphatic or aromatic N or O...
  • A molecule has more than 5 NH or OH groups then it is not a drug...
  • A molecule contains at least one from a list of undesirable functional groups (not listed here) then it is not a drug...

This subset (~1/4) of CSPACE is referred to internally as DL-SPACE and it is this set that is subsequently fed into the main conformer generation protocols. This drug like flag can then be used in an SQL clause which is embedded in an SVL process for our internal or demand conformer generation.

Chemaxon