“…Previously published CoMFA/CoMSIA LB 3-D QSAR models based on dibenzazecines [80], 3-aminoethyl-1-tetralones, piperazines, benzothiazepines, pyrrolobenzazepines [81], and arylpiperazines [82], as well as the LB GRID/GOLPE models of (aminoalkyl)benzo and heterocycloalkanones [83], were also more accurate in predicting the potencies of compounds occupying the hydrophobic pocket. On the other hand, within the molecular docking-based SB GRID/GOLPE 3-D QSAR models generated on either butyrophenones [84], or lozapine, ziprasidone, and ChEMBL-listed analogues [84], the quality of the alignment within either the orthosteric area, the hydrophobic pocket, or both, was, as here, evaluated using the highest q 2 [63,85]. However, the universal SB 3-D QSAR model(s) defining the agonism/antagonism on the entire 5-HT 2A R active site remains to be generated, perhaps after increasing the number of K i -associated co-crystallized 5-HT 2A R compounds to a minimum of 15 (and thus updating Table 1), using either Open3DQSAR [77], 3-D_QSAutogrid/R [78], or Py_CoMFA [31,86].…”