TY - JOUR
T1 - Three-dimensional pharmacophore hypotheses for the locust neuronal octopamine receptor (OAR3). Part 2
T2 - Agonists
AU - Hirashima, Akinori
AU - Pan, Canping
AU - Kuwano, Eiichi
AU - Taniguchi, Eiji
AU - Eto, Morifusa
N1 - Funding Information:
This work was supported in part by a Grant-in-Aid for Scientific Research from the Ministry of Education, Science, and Culture of Japan.
PY - 1999/7
Y1 - 1999/7
N2 - Three-dimensional pharmacophore hypotheses were built from a set of 43 agonists against octopamine receptor class 3 (OAR3) in locust nervous tissue. Among the 10 chemical-featured models generated by program Catalyst/Hypo, a hypothesis including hydrogen-bond acceptor (HBA), hydrophobic (Hp), and hydrophobic aliphatic (HpAl) features was considered to be important and predictive in evaluating OAR3 agonists. While the ideal and null hypotheses had a cost of 156.40 and 239.20, respectively, the 10 resulting hypotheses possessed costs from 169.89 to 175.81. The best hypothesis that was confirmed to have a 95% chance of true correlation yielded a low RMS of 0.757 and high regression r of 0.933. Active agonists mapped well onto all the features of the hypothesis such as HBA, Hp, and HpAl. On the other hand, inactive compounds were shown to be difficult to achieve the energetically favorable conformation which is found in the active molecules in order to fit the 3-D chemical feature pharmacophore models. Copyright (C) 1999 Elsevier Science Ltd.
AB - Three-dimensional pharmacophore hypotheses were built from a set of 43 agonists against octopamine receptor class 3 (OAR3) in locust nervous tissue. Among the 10 chemical-featured models generated by program Catalyst/Hypo, a hypothesis including hydrogen-bond acceptor (HBA), hydrophobic (Hp), and hydrophobic aliphatic (HpAl) features was considered to be important and predictive in evaluating OAR3 agonists. While the ideal and null hypotheses had a cost of 156.40 and 239.20, respectively, the 10 resulting hypotheses possessed costs from 169.89 to 175.81. The best hypothesis that was confirmed to have a 95% chance of true correlation yielded a low RMS of 0.757 and high regression r of 0.933. Active agonists mapped well onto all the features of the hypothesis such as HBA, Hp, and HpAl. On the other hand, inactive compounds were shown to be difficult to achieve the energetically favorable conformation which is found in the active molecules in order to fit the 3-D chemical feature pharmacophore models. Copyright (C) 1999 Elsevier Science Ltd.
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U2 - 10.1016/S0968-0896(99)00057-7
DO - 10.1016/S0968-0896(99)00057-7
M3 - Article
C2 - 10465417
AN - SCOPUS:0033012426
SN - 0968-0896
VL - 7
SP - 1437
EP - 1443
JO - Bioorganic and Medicinal Chemistry
JF - Bioorganic and Medicinal Chemistry
IS - 7
ER -