ChemProp Release Notes

Current version: 7.1.1

Important Fix for ChemProp 7

Due to a serious problem with the newest updates of Microsoft .Net 4.6, any ChemProp 7 version may crash at start. Currently, there is a fix to download for manual repairing. The next version will include this fix. 

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.

Expired Versions

6.7.1

General
  • Expiration date extended to end of 2021

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  • Rate of hydrolysis (neutral, acid, base) - yet unpublished UFZ model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

QSAR
  • New fragment models for Kaw and Koa developed and published by us
  • Accordingly updated related models
Database
  • More chemical structures
  • Published Kaw and Koa training sets
Interface
  • Adaption to changes due to Microsoft system updates that crashed ChemProp at startup 
  • Query history and managment is back in an significantly improved manner
  • Access to several web resources repaired, due to compatibility issues some web calls temporarily sent to the Microsoft Edge brower
  • Some more bug fixes and improvements

Known Bugs and Limitations

  • Access to several web resources is broken, partly circumvented by opening them in the Microsoft Edge browser
  • Currently, progress indication during QSAR runs does not work
  • There is still a path problem (cf. here)
  • With 64 bit windows, some outdated models do not work