Doddareddy, MR Lee, YJ Cho, YS Choi, KI Koh, HY Pae, AN 2024-01-21T06:40:31Z 2024-01-21T06:40:31Z 2021-09-05 2004-07-15 0968-0896 https://pubs.kist.re.kr/handle/201004/137402 Predictive hologram quantitative structure activity relationship (HQSAR) models were developed for a series of arylsulfonamide compounds acting as specific 5-HT6 antagonists. A training set containing 48 compounds served to establish the model. The best HQSAR model was generated using atoms, bond, and connectivity as fragment distinction and 4-7 as fragment size showing cross-validated r(2)(q(2)) value of 0.702 and conventional r(2) value of 0.971. The predictive ability of the model was validated by an external test set of 20 compounds giving satisfactory predictive r(2) value of 0.678. The efficiency of HQSAR approach was further evidenced by the generation of predictive models for a training set containing 30 highly diverse, both specific and nonspecific 5-HT6 antagonists. The best HQSAR model for this training set was generated using atoms, bond, and connectivity as fragment distinction and 4-7 as fragment size showing cross-validated r(2)(q(2)) value of 0.693 and conventional r(2) value of 0.923. This model was also validated by using an external test set of 10 compounds giving satisfactory predictive r(2) value of 0.692. The contribution maps obtained from these models were used to explain the individual atomic contributions to the overall activity. (C) 2004 Elsevier Ltd. All rights reserved. English PERGAMON-ELSEVIER SCIENCE LTD SEROTONIN RECEPTORS BINDING-SITE 5-HYDROXYTRYPTAMINE(6) RECEPTOR ANTISENSE OLIGONUCLEOTIDES HIGH-AFFINITY RAT-BRAIN POTENT CLASSIFICATION SIMILARITY EXPRESSION Hologram quantitative structure activity relationship studies on 5-HT6 antagonists Article 10.1016/j.bmc.2004.05.005 1 BIOORGANIC & MEDICINAL CHEMISTRY, v.12, no.14, pp.3815 - 3824 BIOORGANIC & MEDICINAL CHEMISTRY 12 14 3815 3824 scie scopus 000222572900006 2-s2.0-2942705823 Biochemistry & Molecular Biology Chemistry, Medicinal Chemistry, Organic Biochemistry & Molecular Biology Pharmacology & Pharmacy Chemistry Article SEROTONIN RECEPTORS BINDING-SITE 5-HYDROXYTRYPTAMINE(6) RECEPTOR ANTISENSE OLIGONUCLEOTIDES HIGH-AFFINITY RAT-BRAIN POTENT CLASSIFICATION SIMILARITY EXPRESSION HQSAR 5-HT6 antagonists