Assessing the binding affinity of a selected class of DPP4 inhibitors using chemical descriptor-based multiple linear regression

• Main Authors: Janairo, Jose Isagani B., Janairo, Gerardo C., Co, Frumencio F., Yu, Derrick Ethelbhert C.
• Format: text
• Published: Animo Repository 2011
• Subjects: CD26 antigen—Inhibitors; Biochemistry, Biophysics, and Structural Biology
• Online Access: https://animorepository.dlsu.edu.ph/faculty_research/6604
• Institution: De La Salle University

The activity of a selected class of DPP4 inhibitors was preliminary assessed using chemical descriptors derived AM1 optimized geometries. Using multiple linear regression model, it was found that ΔE0 , LUMO energy, area, molecular weight and ΔH0 are the significant descriptors that can adequately as...