期刊
MOLECULAR PHARMACEUTICS
卷 10, 期 8, 页码 2962-2974出版社
AMER CHEMICAL SOC
DOI: 10.1021/mp400083h
关键词
Zeneth; forced degradation; stress testing; degradation pathways; degradant; degradation products; expert system; knowledge base; reasoning rules; prediction; data sharing
In this paper we describe Zeneth, a new expert computational system for the prediction of forced degradation pathways of organic compounds. Intermolecular reactions such as dimerization, reactions between the query compound and its degradants, as well as interactions with excipients can be predicted. The program employs a knowledge base of patterns and reasoning rules to suggest the most likely transformations under various environmental conditions relevant to the pharmaceutical industry. Building the knowledge base is facilitated by data sharing between the users.
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