Abstract
The nonlinear partial least squares (PLS) method is a nonlinear version of PLS. In this approach, a quadratic inner relation is used instead of the linear inner relation in PLS. Since the quadratic inner relation can be extended to a general form, it is said that the nonlinear PLS method has a high potential for nonlinear modelling. However, few applications of the method have been appeared in quantitative structure--activity relationships (QSAR) studies, because the mathematical descriptions underlying the algorithm were not so clear. In this paper, we have carried out the QSAR analysis of four monoamine oxidase (MAO) inhibitory activities using the nonlinear PLS method. The in vitro and in vivo MAO inhibitory activities were analyzed separately. From the PLS loadings, the structural requirements could be estimated and the utility of the nonlinear PLS method was demonstrated.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callMore From: Journal of chemical information and computer sciences
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
