Abstract
A new method for substance-to-substance similarity analysis based on topoelectric indices is described. Prediction accuracy of the method is tested using LOO crossvalidation procedure on 910 biologically active compounds. The results demonstrate high discriminative ability of proposed structure description and measure of similarity. The method is applied to compare the set of synthetic substances with well-known endogenous bioregulators. Average accuracy of active compounds recognition is 76%. Therefore, the proposed topoelectric indices and similarity measure can be used for estimating the synthetic molecules resemblance to small endogenous bioregulators.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
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.