Abstract
Results of using descriptors calculated with the correlation weights (CWs) of local graph invariants for modeling of anti-HIV-1 potencies of two groups of reverse transcriptase (RT) inhibitors are reported. Presence of different chemical elements in molecular structure of the inhibitors and the presence of Morgan extended connectivity values of zeroth-, first- and second order have been examined as local graph invariants in the labeled hydrogen-filled graphs. By Monte Carlo method optimization procedure, values of the CWs which produce as large values as possible of correlation coefficient between the numerical data on the anti-HIV-1 potencies and values of the descriptors on the training set have been computed. The model of the anti-HIV-1 activity obtained with compounds of training set by means of optimization of correlation weights of presence of chemical elements together with the presence of Morgan extended connectivity of first order is reasonable well model for the prediction of endpoints under consideration for compounds of the test set.
Published Version
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 callDisclaimer: 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.
