[Use of ensemble structural descriptors for increasing the efficiency of QSAR study].
A new concept of describing the dependence of the mutagenic activity of a chemical substance on its structure (QSAR analysis) is presented. It involves ensemble descriptors, which are combinations of unrelated fragments of molecular structure. Software has been developed to generate various structural fragments of molecules and their combinations (ensembles) and select ensemble descriptors of statistical significance for the biological activity of a chemical. By examples of univocal ensemble descriptors consisting of two structural fragments and present only in active or only in inactive compounds, it has been shown that the efficiency of QSAR study can be increased fourfold or more. The approach has been applied to a set of 105 compounds whose mutagenic effect on rodent sex cells is known.
Tarasov
V A
VA
Mustafaev
O N
ON
Abilev
S K
SK
Mel'nik
V A
VA
D000818:Animals; D005854:Germ Cells / Q000187:drug effects; D051379:Mice; D009153:Mutagens / Q000737:chemistry* / Q000633:toxicity*; D009930:Organic Chemicals / Q000737:chemistry / Q000633:toxicity; D021281:Quantitative Structure-Activity Relationship; D051381:Rats; D012984:Software
D009153:Mutagens; D009930:Organic Chemicals