Structure-based Virtual Screening of Compound Library for Anti-estrogen Breast Cancer Candidates

摘要

We reported a structure-based virtual screening of a compound library derived from 3-acyl-5-hydroxybenzofurans to develop potential drugs for treating breast cancer. A library of 160,000 compounds was generated and screened based on the G-score between ligands and receptor ERa. The top structures were further analyzed to evaluate the receptor-ligand binding interactions. By comparing the binding characteristics and docking scoring values to the existing ERa analogues, we determined top 200 compounds as potential drug candidates for breast cancer.