tailieunhanh - 3D-QSAR/HQSAR-based analysis of bioconcentration and molecular modification of monophenyl aromatic compounds

Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) of three-dimensional quantitative structure–activity relationship (3D-QSAR) models were conducted using 36 aromatic compound congeners as the training set and eight aromatic compound congeners as the test set. Logarithms of experimental bioconcentration data (logBCF) were used as dependent variables and the physicochemical properties of the aromatic compound congeners were used as independent variables. Furthermore, the molecular holographic quantitative structure–activity relationship (HQSAR) model constructed by the HQSAR module in Sybyl software was used to establish a method to find molecular activity substitution sites of bioconcentration potential by coupling the molecule activity contribution map of HQSAR with the electrostatic contour map of CoMSIA. |

TỪ KHÓA LIÊN QUAN
TÀI LIỆU MỚI ĐĂNG
crossorigin="anonymous">
Đã phát hiện trình chặn quảng cáo AdBlock
Trang web này phụ thuộc vào doanh thu từ số lần hiển thị quảng cáo để tồn tại. Vui lòng tắt trình chặn quảng cáo của bạn hoặc tạm dừng tính năng chặn quảng cáo cho trang web này.