CoMFA and CoMSIA analysis of ACE-inhibitory, antimicrobial and bitter-tasting peptides

•3D-QSAR–CoMFA/CoMSIA were applied to three kinds of bioactive peptides.•The ACE-inhibitory, antimicrobial and bitter-tasting peptides were analyzed.•The best models were established for three kinds of peptides, respectively.•The best models were all statistically significant with Q2 > 0.5 and R2 > 0.9.

Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were applied to the ACE-inhibitory, antimicrobial, and bitter-tasting peptides. Predictive 3D-QSAR models were established using SYBYL multifit molecular alignment rule over a training set and a test set. The optimum models were all statistically significant with cross-validated coefficients (Q2) >0.5 and conventional coefficients (R2) >0.9, indicating that they were reliable enough for activity prediction. The obtained results may aid in the design of novel bioactive peptides.

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