PMC:3480680 / 4871-5789 JSONTXT

{"target":"https://pubannotation.org/docs/sourcedb/PMC/sourceid/3480680","sourcedb":"PMC","sourceid":"3480680","source_url":"https://www.ncbi.nlm.nih.gov/pmc/3480680","text":"Hierarchical clustering of the corralled intensity of molecular vibrational frequency (CIMVF)\nFor the simplified molecular comparison, the calculated vibrational frequencies of a molecule were then sorted in increasing order and taken into the corrals, the step size of which was 5. The intensities of each frequency in the same corral were summed up as the representative of the corral in the frequency range of 0-5,000 cm-1. As a final outcome, this potential molecular descriptor of each molecule was displayed in a 1-dimensional vector containing 1,000 elements. Finally, the similarity matrix, comprising the descriptors of 47 ligands of histamine receptor, was then subjected to hierarchical clustering in the agglomerative manner. In this study, the similarity matrix was finally clustered to make an unrooted tree of 47 vertices. The calculations of CIMVF were performed by in-house scripts, written in Python.","divisions":[{"label":"Title","span":{"begin":0,"end":93}}],"tracks":[]}