{"_id":"DYekhbfcv3Kvfs48X","bibbaseid":"lepadatu-enache-walker-towardamorerealisticqsarapproachtopredictingmetaltoxicity-2009","downloads":0,"creationDate":"2016-02-18T13:03:30.277Z","title":"Toward a More Realistic QSAR Approach to Predicting Metal Toxicity","author_short":["Lepadatu, C.","Enache, M.","Walker, J."],"year":2009,"bibtype":"article","biburl":"https://dl.dropboxusercontent.com/u/26998770/main.bib","bibdata":{"bibtype":"article","type":"article","abstract":"The subject of this paper is to present molecular descriptors representing the electronegativity of OMO (occupied molecular orbital) and UMO (unoccupied molecular orbital) quantum molecular states that could be used to obtain information on the mechanism of electron transfer between metal compound and biological receptor. The molecular descriptors that were used suggested that the (s,p) and (dN) metal ions have different mechanisms of interaction with the receptor. This result explains why the correlation activity-descriptor is rather poor or practically does not exist when all metal ions are analyzed together (irrespective of their valence shell). Since this interaction is the last event of the long chain of processes of the metal ion up to the biological target, such molecular descriptors could be used together with other descriptors in QSAR models for prediction of biological activity.","author":[{"propositions":[],"lastnames":["Lepadatu"],"firstnames":["C."],"suffixes":[]},{"propositions":[],"lastnames":["Enache"],"firstnames":["M."],"suffixes":[]},{"propositions":[],"lastnames":["Walker"],"firstnames":["J.D."],"suffixes":[]}],"date-added":"2009-05-07 11:26:04 -0400","date-modified":"2009-05-07 11:29:29 -0400","journal":"QSAR Comb.~Sci.","keywords":"qsar;metal; lumo; homo; softness;","number":"5","pages":"520--525","title":"Toward a More Realistic QSAR Approach to Predicting Metal Toxicity","volume":"28","year":"2009","bdsk-file-1":"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","bdsk-url-1":"http://dx.doi.org/10.1002/qsar.200860151","bibtex":"@article{Lepadatu:2009zl,\n\tAbstract = {The subject of this paper is to present molecular descriptors representing the electronegativity of OMO (occupied molecular orbital) and UMO (unoccupied molecular orbital) quantum molecular states that could be used to obtain information on the mechanism of electron transfer between metal compound and biological receptor. The molecular descriptors that were used suggested that the (s,p) and (dN) metal ions have different mechanisms of interaction with the receptor. This result explains why the correlation activity-descriptor is rather poor or practically does not exist when all metal ions are analyzed together (irrespective of their valence shell). Since this interaction is the last event of the long chain of processes of the metal ion up to the biological target, such molecular descriptors could be used together with other descriptors in QSAR models for prediction of biological activity.},\n\tAuthor = {Lepadatu, C. and Enache, M. and Walker, J.D.},\n\tDate-Added = {2009-05-07 11:26:04 -0400},\n\tDate-Modified = {2009-05-07 11:29:29 -0400},\n\tJournal = {QSAR Comb.~Sci.},\n\tKeywords = {qsar;metal; lumo; homo; softness;},\n\tNumber = {5},\n\tPages = {520--525},\n\tTitle = {Toward a More Realistic {QSAR} Approach to Predicting Metal Toxicity},\n\tVolume = {28},\n\tYear = {2009},\n\tBdsk-File-1 = {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},\n\tBdsk-Url-1 = {http://dx.doi.org/10.1002/qsar.200860151}}\n\n","author_short":["Lepadatu, C.","Enache, M.","Walker, J."],"key":"Lepadatu:2009zl","id":"Lepadatu:2009zl","bibbaseid":"lepadatu-enache-walker-towardamorerealisticqsarapproachtopredictingmetaltoxicity-2009","role":"author","urls":{},"keyword":["qsar;metal; lumo; homo; softness;"],"downloads":0},"search_terms":["toward","more","realistic","qsar","approach","predicting","metal","toxicity","lepadatu","enache","walker"],"keywords":["qsar;metal; lumo; homo; softness;"],"authorIDs":[],"dataSources":["c5japf9eAQRaeMS4h"]}