Healthy Skepticism Library item: 5129

Warning: This library includes all items relevant to health product marketing that we are aware of regardless of quality. Often we do not agree with all or part of the contents.

Publication type: Journal Article

Filimonov D, Poroikov V.
Why relevant chemical information cannot be exchanged without disclosing structures.
J Comput Aided Mol Des 2005 Sep-Oct 01; 19:(9-10):705-13
http://www.springerlink.com/(o4qobwznjmofl555qgrhoh55)/app/home/contribution.asp?referrer=parent&backto=issue,7,11;journal,4,131;linkingpublicationresults,1:102928,1

Abstract:

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

Keywords:
Computer Simulation* Databases, Factual Drug Design Drug Industry Models, Chemical* Molecular Structure Quantitative Structure-Activity Relationship Safety