Collective recognition strategy for estimating hepatoprotector activity of various chemical compounds in increasing liver repair potential
The relationship between molecular characteristics and hepatoprotector activity (increasing liver repair potential) was investigated for a diverse series of chemical compounds. Application of the nearest-neighbor method using geometric descriptors to a training set including 44 compounds (23 active...
Saved in:
Published in | Pharmaceutical chemistry journal Vol. 47; no. 4; pp. 181 - 186 |
---|---|
Main Authors | , |
Format | Journal Article |
Language | English |
Published |
Boston
Springer US
01.07.2013
Springer |
Subjects | |
Online Access | Get full text |
Cover
Loading…
Summary: | The relationship between molecular characteristics and hepatoprotector activity (increasing liver repair potential) was investigated for a diverse series of chemical compounds. Application of the nearest-neighbor method using geometric descriptors to a training set including 44 compounds (23 active and 21 inactive) gave combinations of the descriptors that classified correctly 79 – 91% of the training-set compounds. It was shown that a classifier that classified correctly all training-set compounds could be constructed by applying a simple voting procedure to results obtained for various combinations of descriptors. The effectiveness of the proposed approach for predicting the activity of untested compounds was proved by cross-validation with groups of compounds removed from the training set. |
---|---|
ISSN: | 0091-150X 1573-9031 |
DOI: | 10.1007/s11094-013-0922-5 |