Molecular Similarity Analysis Uncovers Heterogeneous Structure-Activity Relationships and Variable Activity Landscapes

Molecular Quantum Similarity Analysis of Estrogenic Activity

The main objective of this study was to evaluate the capability of 120 aromatic chemicals to bind to the human alpha estrogen receptor (hER alpha) by the use of quantum similarity methods. The experimental data were segregated into two categories, i.e., those compounds with and without estrogenicity activity (active and inactive). To identify potential ligands, semiquantitative structure-activi...

Similarity Matrices Quantitative Structure–Activity Relationships for Anticonvulsant Phenylacetanilides

Activity-difference maps and consensus similarity measure characterize structure-activity relationships

Dual and triple activity-difference (DAD/TAD) maps are twoand threedimensional representations of the pairwise activity differences of compound data sets, respectively [1]. These maps are valuable tools for the systematic characterization of structure-activity relationships (SAR) of compounds data sets screened against two or three targets [2]. Adding pairwise structural similarity information ...

Structure-radical scavenging activity relationships of hydroxytoluene derivatives

Research works proposed that radical scavenging activity of flavonoids is due to ring B, andthe remaining part of the molecule can be disregarded. Thus the objective of this work is toobserve whether hydroxytoluenes account the radical scavenging activity of flavonoid and toestablish structural requirements for their activity (as they showed appreciable activity) andelucidate a comprehensive me...

Structure–Activity Relationships and Molecular Modeling of Sphingosine Kinase Inhibitors

The design, synthesis, and evaluation of the potency of new isoform-selective inhibitors of sphingosine kinases 1 and 2 (SK1 and SK2), the enzyme that catalyzes the phosphorylation of d-erythro-sphingosine to produce the key signaling lipid, sphingosine 1-phosphate, are described. Recently, we reported that 1-(4-octylphenethyl)piperidin-4-ol (RB-005) is a selective inhibitor of SK1. Here we rep...