ChemProp Release Notes

Current version: 6.7


6.7

General
  • Expiration date extended to end of 2019

6.6

QSAR
  • Bioavailability based model for repeated-dose inhalation toxicity
    (Schüürmann et al. 2016)
  • Structural alerts for estrogenic and androgenic activity
    (Nendza et al. 2017)
  • 2 Structural alert models for thyroid hormone disruption
  • Corrected structural alert model for repeated-dose inhalation toxicity
Database
  • Again many more structures in the database
General
  • Expiration date extended to end of 2018


Expired Versions

6.5

QSAR
  • Structural alert model for repeated-dose inhalation toxicity
    (Schüürmann et al. 2016)
  • Classification model for NER formation
  • Rate of hydrolysis (neutral, acid, base) - yet unpublished UFZ model
  • Updated yet unpublished log Kaw models from UFZ:
    Fragment model, read-across model
  • Updated yet unpublished read-across model (UFZ) for mutagenicity
  • Corrected mode of action models (Verhaar, Russom) for fish
Database
  • Some more structures and data in the database
  • Corrected and extended structures for HCH isomeres

6.4

QSAR
  • Benigni & Bossa models: Domain test added
Database
  • Again many more structures in the database
General
  • Expiration date extended to end of 2017
QSAR
  • Structural alerts for covalent protein binding via electrophilic reactivity
  • Property threshold model for eye irritation
Database
  • Significantly increased with new and corrected entries
  • Unified and refined stereomer characterisation
  • Improved tautomer treatment
General
  • Expiration date extended to mid of 2016
QSAR
  • Updated BCF waiving scheme
  • New model: Structural alerts for Ames test (Benigni & Bossa)
  • Additional carcinogenicity model version: Structural alerts (Benigni & Bossa) as in ToxTree
Database
  • Again more structures in the database
General
  • Fixes a serious problem that regularly coursed crashes when trying to do QSAR on some computers
  • Some further bug fixes and improvements in model implementations and descriptions
  • Expiration date extended to end of 2015
QSAR
  • Some (minor) bugs in implementations and descriptions corrected
General
  • Mainly fixes some technical problems of the new QSAR module introduced in 6.0
QSAR
  • Kaw (T): LSER model added (Goss 2006)
  • BCF: Applicability domain added to the Veith et al model
  • Kaw (T): Bug fixes in unit conversion
Database
  • Updated data
  • Added and corrected structures
General
  • QSAR and database merged into single module - Completely new user interface for QSARs
  • Some more bug fixes

Next Version

The next version will be a major update to ChemProp 7.0.

QSAR
  • Some bug fixes for models that do not work well in version 6.7
Database
  • Again many more structures in the database
General
  • Revised and re-organised user interface
  • Significantly refined import and export (in particular, for SMILES code)
  • Substantially improved force field optimization
  • Extended, updated and improved web search for structures, names and registry numbers
  • Technically, improved Windows 10 compatibility

Known Bugs and Limitations

  • There is still a path problem (cf. here)
  • With 64 bit windows, some particular models do not work yet
  • Some general QSAR setting are not implemented yet in the new QSAR module
  • Some optimization settings (including the default one, unfortunately) do not work with disconnected pieces of structures, e.g.salts
    New: Will be fixed in ChemProp 7.0