Establishment of a virtual molecule fragment library for non-steroidal aromatase inhibitors

Breast cancer is a common and frequently-occurring disease which has serious impact on women's health and life. Aromatase inhibitors play an important role in endo crine treatment of breast cancer. It is necessary tfind new aromatase inhibitors for the improvement of the tre atment efficacy and the reduction of drug resistanc e and side effects. In this paper,490 molecules in Binding DB with the top aromatase activities (the lowest IC 50 for aromatase inhibition) were disassembled into a few basic piec es to build molecular common structural fragment li braries of aromatase inhibitors using the RECAP analysis funct ion module in MOE 2013 software. This library can p rovide basic molecular structural source materials for the new drug design of aromatase inhibitors.