FILTER 2.0.0 (October 2005)

This is the first official “2.0” version of FILTER. It includes many bug-fixes and feature expansions based on the long beta period. Some of these include higher level filtering flags such as Lipinski and other similar measures. This release also includes a pKa model that was missed in the beta release as well as non-pH normalization capabilities. This version is makes exporting filtering data to other programs facile with both table and sdtag data export.

New features

  • Neutral pKa model optionally applied to all molecules
  • Support for molecular graph normalization
  • Optional salt file can be used to remove salts from database
  • Calculated properties can be attached to molecules as SD tag data
  • All filtering data can be saved in tab-separated value format
  • Filter on fractional halide weight
  • Removal of known aggregator molecules
  • Veber bioavailability filtering
  • Lipinski violation filtering
  • Abbott/Martin bioavailability filtering
  • Pharmacopia bioavailability filtering
  • Solubility class filtering
  • Chiral center count filtering
  • Continuous Medicinal Value

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