Abstract：
:The relationship of Wiener's topochemical index-a distance based topochemical index, molecular connectivity topochemical index-an adjacency based topochemical index and eccentric connectivity topochemical index-an adjacency-cum-distance based topochemical index with sodium channel binding activity has been investigated. A dataset comprising 50 hydantoins and related non-hydantoins was selected. The dataset was divided equally into training and test sets. The values of the three topochemical indices for all the compounds present in both the training and test sets were computed using an in-house computer program. The resulting data was analyzed and suitable models were developed after identification of the active ranges in the training set. Subsequently, a biological activity was assigned to each compound involved in the training set using these models, which was then compared with the reported sodium channel binding activity. An accuracy of prediction of the order of >99% was observed using the proposed models. Cross-validation of these models using the test set revealed an exceptionally high accuracy of approximately 95%.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Gupta M,Madan AKdoi
10.1007/s00894-006-0134-ysubject
Has Abstractpub_date
2007-01-01 00:00:00pages
137-45issue
1eissn
1610-2940issn
0948-5023journal_volume
13pub_type
杂志文章abstract：:The mechanism and kinetics of 2,2,3,3,3-pentafluoropropanol (CF₃CF₂CH₂OH) reaction with Chlorine atom (Cl) is investigated in this work. Two hydrogen abstraction channels of the title reaction are identified. The geometries of all the stationary points in the potential energy surface are obtained at the BHandHLYP/6-31...
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更新日期：2006-01-01 00:00:00
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