Abstract
In topological autocorrelation approaches molecular descriptors are calculated by summing up properties located at given topological distances. Since the relationship between topological and Euclidean distance contains 3D structural information, in the present paper a modified version of an autocorrelation approach is proposed to include this type of information. Steric, electronic, and indicator-variable-type descriptors are calculated and used in QSAR studies with three different data sets. The results demonstrate that the descriptors can be efficiently used in cluster- and QSAR analysis. The models obtained are highly predictive and comparable to those obtained by other commonly used 3D-QSAR methods.
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.
