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- W2121203120 abstract "A QSAR analysis of the [3H]spiperone binding affinity of 25 mono- and disubstituted salicylamides having F, Cl, Br, Me and Et substituents in the 3- and 5-positions have been done with PLS (partial least squares in latent variables) method. Besides descriptors for size and lipophilicity, a large number of theoretically derived descriptors, i.e. polarizability, charge and molecular electrostatic potential (MEP), were used. The partial charges and the 3-D MEPs were calculated using GAUSSIAN 80 at the STO-3G level on model compounds lacking the pyrrolidine side-chain. The MEPs at the van der Waals distance and at a larger distance corresponding to 3.0 Å from the aromatic plane were converted to point charges centered at the heavy atoms. The main component t1 explains 71% of the observed variance in biological activity and with inclusion of two minor components t2 and t3 a total of 88% explained variance is obtained. The size, lipophilicity and electronics of the 3-substituent are of major importance. The MEP descriptors at the 3.00 Å distance also influence the activity despite the fact that the gross behaviour of the 2-D MEPs was highly variable with no apparent correlation with D-2 activity. The present study does not fully support current MEP pharmacophores on closely related compounds." @default.
- W2121203120 created "2016-06-24" @default.
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- W2121203120 date "1991-01-01" @default.
- W2121203120 modified "2023-09-23" @default.
- W2121203120 title "QSAR on Substituted Salicylamides Using with Implementation of 3D MEP Descriptors" @default.
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- W2121203120 doi "https://doi.org/10.1002/qsar.19910100102" @default.
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