Applying novel three-dimensional holographic vector of atomic interaction field to QSAR studies of artemisinin derivatives

作者：Ren Yanrong^*; Chen Guoping; Hu Zongli; Chen Xuqing; Yan Bo

来源：QSAR and Combinatorial Science, 2008, 27(2): 198-207.

DOI：10.1002/qsar.2006301.67

• artemisinin derivative
• molecular structural characterization
• quantitative structure-activity relationship
• three-dimensional holographic vector of atomic interaction field

Classifying common atoms in organic compounds in terms of families in periodic table of elements and hybridization states, a novel rotation-translation invariant Three-Dimensional Molecular Structural Characteristic (3D-MSC) method, Three-Dimensional Holographic Vector of Atom Interacting Field (3D-HoVAIF), is proposed by calculating three kinds of interatomic nonbonding interactions namely electrostatic, van der Waals, and hydrophobic interactions. In an attempt to apply 3D-HoVAIF into QSAR studies on antimalarial activities of 32 artemisinin derivatives, the resulting Genetic Algorithm-Partial Least Square (GA-PLS) model is confirmed to be stable and predictable by both modeling validation and methodological contrast. For external test set, the 3D-HoVAIF model has correlation coefficient (q(ext)(2)) and Root Mean Square Error of Prediction (RMSEP) of 0.751 and 0.372, respectively.

• 出版日期2008-2
• 单位重庆第二师范学院; 重庆大学