Applying Novel Three‐Dimensional Holographic Vector of Atomic Interaction Field to QSAR Studies of Artemisinin Derivatives
Yanrong Ren, Guoping Chen, Zongli Hu, Xüqing Chen, Bo Yan · QSAR & Combinatorial Science · 2007
Abstract 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 (qext2) and Root Mean Square Error of Prediction (RMSEP) of 0.751 and 0.372, respectively.