Hologram quantitative structure activity relationship studies on 5-HT6 antagonists

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 r2(q2) value of 0.702 and conventional r2 value of 0.971.

 

Munikumar Reddy Doddareddy, Yeon Joo Lee, Yong Seo Cho, Kyung Il Choi, Hun Yeong Koh, Ae Nim Pae
July 15, 2004
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