[QSAR] applicability domain of substructure-based QSARs

[List for Members of Cheminformatics and QSAR Society]

Dear colleagues,

currently, I am involved in a project on structural alerts for identifying endocrine disrupters in the REACH context. As regards the QSAR part, I will greatly appreciate your advise on:

- how to define the applicability domain of substructure-based QSARs

- how to optimise the training set for substructure-based QSARs

- how to validate substructure-based classification schemes

- how to rationalise and combine multiple modes of action

Any comments, suggestions and literature references are welcome.

Thank you very much in advance!

Yours sincerely,

Monika Nendza
________________________
Dr. Monika Nendza
Analytisches Laboratorium
Bahnhofstr. 1
24816 Luhnstedt
Germany
T +49 4875 388
F +49 4875 585
E AL-Luhnstedt at t-online.de