Association of Two 3D QSAR Analyses. Application to the Study of Partial Agonist Serotonin-3 Ligands

Abstract

CATALYST and COMFA, two software packages for 3D QSAR studies, were associated to correlate the three-dimensional structures of 75 serotonin 5-HT3 ligands to their biological affinities. The conformational analysis and the influence of chemical function-based alignments (the basis of this association) on final results are discussed in this publication. These two analyses allow for precisely quantitating the weights of significant chemical groups or functions on the biological affinities.

Quantitative Series Enrichment Analysis (QSEA): a novel procedure for 3D-QSAR analysis

“…The dependent variable used for this study was the logarithm of the Ki value of human carbonic anhydrase II. The analysis of the 11 CoMFA datasets [35][36][37][38][39][40][41][42][43][44][45] chosen for demonstration of our new workflow have partly been described in previous publications [17,46].…”

Use Of The R-Group Descriptor for Alignment-Free QSAR

“…The tropane dataset [16] contained 62 phenyltropanes represented by a common core with three positions of structural variation, and with data for three transporters: seronin (5-HT), dopamine (DA) and norepinephrine (NA). The serotonin dataset contained 58 serotonin 5HT-3 ligands selected from a set of 75 described by Bureau et al [17], so that all of the chosen molecules had a common core with two positions of structural variation.…”

History and Evolution of the Pharmacophore Concept in Computer-Aided Drug Design

“…In this section, we will summarize more recent publications. These models include calcium channel blockers [91], GABA subtypes inhibitors [92], dopamine D4 receptor antagonists [93] and [94], Thymidylate Synthase inhibitors [95], tyrosine kinase inhibitors [96], bradykinin B2-receptor antagonists [97], serotonin 5-HT7 antagonists [98], 5-HT Subtypes inhibitors [99], other serotonin inhibitors [100], α1 adrenoceptor antagonists [101] and [102], antitubercular compounds [103], opioid receptor agonists [104], thermolysin and glycogen phosphorelase inhibitors [105], N-myristoyltransferase inhibitors [106], mesangial cell proliferation inhibitors [107], 5α-reductase inhibitors [108], retinoid X receptor specific ligands [109], LTD4 receptor antagonists [94], HIV-1 integrase inhibitors [45], monoaminooxidase B inhibitors [110], thrombin inhibitors [111], neuronal nicotinic receptor agonists [112], cyclooxygenase-2 selective Inhibitors [113], dihydrofolate reductase inhibitors [114], aldose reductase inhibitors and retinoid acid receptor ligands [115], human pregnane-X receptor ligands [120], hERG potassium channel inhibition [121], p-glycoprotein inhibitors [122] and substrates [123], Antifungal N-Myristoyltransferase Inhibitors [124], Urotensin II Receptor Antagonists [125], as well as viral inhibitors such as rhinovirus replication inhibitors [116] and parainfluenza 1 virus inhibitors [117].…”