Introducing Spectral Structure Activity Relationship (S-SAR) Analysis. Application to Ecotoxicology

Introducing Spectral Structure Activity Relationship (S-SAR) Analysis. Application to Ecotoxicology

A novel quantitative structure-activity (property) relationship model, namely Spectral-SAR, is presented in an exclusive algebraic way replacing the old-fashioned multi-regression one. The actual S-SAR method interprets structural descriptors as vectors in a generic data space that is further mapped into a full orthogonal space by means of the Gram-Schmidt algorithm. Then, by coordinated transf...

Spectral-Structure Activity Relationship (Spectral-SAR) Assessment of Ionic Liquids’ in Silico Ecotoxicity

PubChem structure–activity relationship (SAR) clusters

BACKGROUND Developing structure-activity relationships (SARs) of molecules is an important approach in facilitating hit exploration in the early stage of drug discovery. Although information on millions of compounds and their bioactivities is freely available to the public, it is very challenging to infer a meaningful and novel SAR from that information. RESULTS Research discussed in the pres...

Structure- Activity Relationship (Sar) Of Cyanoethylated Aromatic Amines

Two types of aromatic amines were cyanoethylated. The cyano ethylated products were reacted with propylene oxide to give azocomponents: N-acetyl – N – β – hydroxyl propyl, Nβ-propylnitrile -1, 3 – phenyl diamine and Nβ hydroxypropyl, Nβpropyl nitrile aniline. These products are referred to as Azodin A and Azodin B respectively. When diazotized aromatic amines were coupled to Azodin B, eight dye...

Quantum-SAR Extension of the Spectral-SAR Algorithm. Application to Polyphenolic Anticancer Bioactivity

Aiming to assess the role of individual molecular structures in the molecular mechanism of ligand-receptor interaction correlation analysis, the recent Spectral-SAR approach is employed to introduce the Quantum-SAR (QuaSAR) "wave" and "conversion factor" in terms of difference between inter-endpoint inter-molecular activities for a given set of compounds; this may account for inter-conversion (...