TY - JOUR
T1 - A characterization of molecular similarity methods for property prediction
AU - Johnson, Mark
AU - Basak, Subhash
AU - Maggiora, Gerald
PY - 1988
Y1 - 1988
N2 - Molecular similarity methods are providing new tools for searching molecular databases, selecting compounds for drug screening, predicting molecular properties and modeling drug receptor sites (Johnson et al., 1987; Maggiora et al., 1987). This paper positions these methods amongst the more traditional a priori and algebraic methods for predicting property values and for finding a compound with a desired property value. Instances where these methods may complement each other are also noted.
AB - Molecular similarity methods are providing new tools for searching molecular databases, selecting compounds for drug screening, predicting molecular properties and modeling drug receptor sites (Johnson et al., 1987; Maggiora et al., 1987). This paper positions these methods amongst the more traditional a priori and algebraic methods for predicting property values and for finding a compound with a desired property value. Instances where these methods may complement each other are also noted.
KW - Molecular similarity
KW - chemical description space
KW - nearest neighbor prediction
KW - property prediction
KW - response surfaces
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U2 - 10.1016/0895-7177(88)90569-9
DO - 10.1016/0895-7177(88)90569-9
M3 - Article
AN - SCOPUS:0000247432
SN - 0895-7177
VL - 11
SP - 630
EP - 634
JO - Mathematical and Computer Modelling
JF - Mathematical and Computer Modelling
IS - C
ER -