Abstract
As interest in database searching and compound selection has grown, there has been a concomitant growth in interest in the quantification of chemical similarity. Described here is a computer program called DISSIM, which addresses the problem of selecting diverse subsets from larger collections of chemical compounds. It is a pragmatic solution combining a maximum dissimilarity search algorithm and a general multidimensional measure of chemical similarity based on the combination of different molecular descriptors. The problem of correlation between descriptors is addressed and appropriate schemes for weighting and normalisation are described. The specific application of these techniques to the comparative analysis of topological indices and their use in the area of chemical diversity analysis and compound selection are also described.
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 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.
