Chemical Data Analysis by TaylorMade Modeling (1)

Abstract

Worldwide trend of tighter environmental regulation and prohibition of animal experiments is growing day by day. In silico screening is an ultimate technology to meet this trend. A large problem of in silico screening at present is a low classification and prediction ratio thereof. In the last symposium of Structure-Activity Relationships, the author of this paper reported "KY method" in order to realize a perfect (100%) classification ratio. In this paper, a new method called "Tailor-Made Modeling" will be discussed to solve another problem, that is, improvement of a prediction ratio. This new method significantly improves a prediction ratio as compared to a conventional method. As a result, it is highly expected that in silico screening will be developed to a practical level by the combination of "KY method" and "Tailor-Made Modeling", since the former realizes a perfect (100%) classification while the later significantly improves a prediction ratio.