INPUT

The “Input” module is the starting point for all consecutive steps of the Toolbox workflow.

The first module provides different ways to specify the identity of the target substance as well as the property under consideration.

Features 1 - Input

IN THE INPUT THE USERS ARE ABLE TO:

1. Open a new or already saved document

2. Close or save the current document

3. Loading a single target chemical – by CAS, Name, Structure – paste SMILES or drawing (including mixtures), select from a file

4. Loading a list of chemicals – database, inventory, custom file

5. Customized search – searching chemicals and/or data within the Toolbox databases. One or more than one criteria combined with logical operators (AND, OR, NOT) could be used.

qsar hex bullet - Input Chemical ID – you could search chemicals based on their CAS RNs or Names

E.g. Searching for chemicals having names containing “isocyanato”

Features 2 - Input

Features 3 - Input

qsar hex bullet - Input Data – you could search for all available data for an endpoint(s) of interest or for chemicals having specific experimental results

E.g. Searching for chemicals with positive skin sensitization data
E.g. Searching for mutagenic but not carcinogenic chemicals

qsar hex bullet - Input Physico-chemical properties – you could search for chemicals with a given property (calculated or by experimental data) with defined threshold(s)

E.g. Searching for not bioavailble and lipophilic (logKow > 4) chemicals

qsar hex bullet - Input Subfragments – searching for specific part of the molecules using the SMARTS language – The SMARTS (SMiles ARbitrary Target Specification) is an extension of SMILES code designed to describe substructure patterns used for fragment matching www.daylight.com/dayhtml/doc/theory/theory.smarts.html.

A special editor is developed to facilitate the users in writing SMARTS.

Features 4 - Input

Features 5 - Input

qsar hex bullet - Input Profiling results – allows to search for chemicals having specific functionality or mechanisms according to a selected profiler.

E.g. Searching for aldehydes having experimental LC50 < 1mg/L

qsar hex bullet - Input Structural similarity

E.g. Searching for structures with similarity above 65% to my target structure