ChemProp Release Notes

Current version: 7.1.1


Minor Update: 7.1.1

General
  • Drag and drop within a compound list working again
  • Bug fixes in the duplicate search
  • Fixed: Error in label/CAS-RN editor when saving lists
Database
  • Some more structures

Minor Update: 7.1.0

General
  • Improvements and bug fixes in the substructure search
  • Adaption of some broken web searches, e.g. US-EPA
  • Updated and significantly extended user manual
  • A number of other bug fixes and improvements

Major Update: 7.0

General
  • Revised and re-organised user interface with a large number of improvements and new opportunities
  • 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
  • Improved compound visualization
  • Support for large structures (import, export, visualization)
  • Refined and additional structure, substructure and geometry search and comparison in and between compound lists
  • Chirality analysises and improved tautomer handling
  • Significantly enhanced stabilization, crash prevention and recovery
  • Much more comfortable updating and expiration date extending
  • Full Windows 10 compatibility
QSAR
  • Some bug fixes for models that do not work well in version 6.7
Database
  • A huge number of addional structures in the database. There will be more than 28,000 compounds.

6.7.1

General
  • Expiration date extended to end of 2021


Expired Versions

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

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  • Rate of hydrolysis (neutral, acid, base) - yet unpublished UFZ model
  • Updated yet unpublished log Kaw models from UFZ: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  • Updated yet unpublished read-across model (UFZ) for mutagenicity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 versions will mainly contain bugfixes and improvements of the new interface, and as usual there will be more structures in the database.

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