Vladimir Poroikov » Публикация

Поделиться публикацией:
Опубликовать в блог:
Опубликовано 2005-10-21 Опубликовано на SciPeople2009-11-21 05:31:47 ЖурналJournal of Computer-Aided Molecular Design

Why relevant chemical information cannot be exchanged without disclosing structures
Filimonov D.A., Poroikov V.V. / Vladimir Poroikov
Journal of Computer-Aided Molecular Design, 2005,19 (9-10), 705-713.
Аннотация Both society and industry are interested in increasing the safety of pharmaceuticals. Potentially dangerous compounds could be filtered out at early stages of R&D by computer prediction of biological activity and ADMET characteristics. Accuracy of such predictions strongly depends on the quality & quantity of information contained in a training set. Suggestion that some relevant chemical information can be added to such training sets without disclosing chemical structures was generated at the recent ACS Symposium. We presented arguments that such safety exchange of relevant chemical information is impossible. Any relevant information about chemical structures can be used for search of either a particular compound itself or its close analogues. Risk of identifying such structures is enough to prevent pharma industry from relevant chemical information exchange.
Ключевые слова публикации:


Вам необходимо зайти или зарегистрироваться для комментирования
Этот комментарий был удален
Этот комментарий был удален