In this paper, we take naturally occurring 2-benzylidenebenzofuran-3-ones （aurones） inhibitors of hepatitis C virus （HCV） RNA-dependent RNA polymerase （RdRp） as an example to study the Multi-dimensional scaling ...In this paper, we take naturally occurring 2-benzylidenebenzofuran-3-ones （aurones） inhibitors of hepatitis C virus （HCV） RNA-dependent RNA polymerase （RdRp） as an example to study the Multi-dimensional scaling （MDS） method for structure-activity relationship. By analyzing training set molecules, our MDS method combined with a PROXSCAL algorithm can predict inhibitory activity of most compounds correctly. Thus, a new sample＇s activity can be estimated and judged conveniently, and whether it should be synthesized can be known. The MDS method is applicable to optimize the structure for a compound and to provide suggestions for drug design.展开更多
文摘In this paper, we take naturally occurring 2-benzylidenebenzofuran-3-ones （aurones） inhibitors of hepatitis C virus （HCV） RNA-dependent RNA polymerase （RdRp） as an example to study the Multi-dimensional scaling （MDS） method for structure-activity relationship. By analyzing training set molecules, our MDS method combined with a PROXSCAL algorithm can predict inhibitory activity of most compounds correctly. Thus, a new sample＇s activity can be estimated and judged conveniently, and whether it should be synthesized can be known. The MDS method is applicable to optimize the structure for a compound and to provide suggestions for drug design.
