Essential Structural Profile of Novel Adenosine Derivatives as Antiplatelet Aggregation Inhibitors Based on 3D-QSAR Analysis Using CoMFA, CoMSIA, and SOMFA

—In this study, comparative molecular field analysis (CoMFA), comparative molecular similarity indices analysis (CoMSIA), and the self-organizing molecular field analysis (SOMFA) were performed on a series of novel adenosine derivatives. Significant correlation coefficients (CoMFA, q2 = 0.560, r2 = 0.940, F value = 71.850, and SEE = 0.097; CoMSIA, q2 = 0.528, r2 = 0.943, F value = 29.29 and SEE = 0.108; SOMFA, r2 = 0.615, $$r_{{{\text{cv}}}}^{{\text{2}}}$$ = 0.577, F value = 60.797, and SEE = 0.226) were obtained, and the generated models were validated using test sets. By analyzing the corresponding contour maps in detail, new adenosine derivatives with potential efficacy were designed for synthesis in the future.