Estimating antiwear properties of esters as potential lubricant-based oils using QSTR models with CoMFA and CoMSIA

• DOI: 10.1007/s40544-017-0175-5
• Publication Date: 2017-12-05T07:40:38Z
• Authors: Zhan Wang; Tingting Wang; Guoyan Yang; Xinlei Gao; Kang Dai
• Keywords: Similarity (geometry)

Abstract Comparative molecular field analysis and comparative similarity indices were employed to analyze the antiwear properties of a series 57 esters as potential lubricant-based oils. Predictive 3D-quantitative structure tribo-ability relationship models established using SYBYL multifit alignment rule with training set test set. The optimum all shown be statistically significant cross-validated coefficients q 2 > 0.5 conventional r 0.9, indicating that are sufficiently reliable for activity prediction, may useful in design novel ester-based