Abstract. Owing to the rapid growth in IL synthesis due feasible cation–anion combinations, knowledge of their toxicity is pertinent for successful application. Toxicity information measurement various ILs on a broad spectrum conditions through experimental techniques way demanding time, resources, and at times impractical. Various research works have been performed Quantitative Structure Activ...

The study of networks such as Butterfly networks, Benes interconnection David-derived through graph theoretical parameters is among the modern trends in area theory. Among these tools, topological Indices TIs have been frequently used invariants....

A chemical property space defines the adaptability of a molecule to changing conditions and its interaction with other molecular systems determining a pharmacological response. Within a congeneric molecular series (compounds with the same derivatization algorithm and thus the same brute formula) the chemical properties vary in a monotonic manner, i.e., congeneric compounds share the same chemic...

• QSPR models were developed based on in vitro corneal permeability measurements of 189 compounds. Partial least squares regression was applied for the model building. Classical molecular descriptors and ECFP fingerprints used. Corneal membrane retention values predicted by models. The capability to predict physicochemical parameters has always been a desirable objective ophthalmic drug develop...

QSPR modelling is a very useful and popular methodology for estimating the physical and chemical properties of molecules. The inputs for QSPR models are 3D structures of molecules. Currently, the 3D structures for millions of molecules are publicly available. A large number of these 3D structures were generated by software tools for the conversion of 2D structures into 3D. Moreover, the generat...

A quantitative structure–property relationship (QSPR) was developed, aiming to estimate the gas-phase enthalpies of formation (DfH ) of a set of 132 organometallic compounds of general formula MRnXn m, where M is a metal or a semimetal from groups 12 to 16, R is an alkyl, aryl, alkenyl, or alkynyl group, and X is Cl, Br, I, or H. The proposed model, derived from multilinear regression, contains...

A diagnostic test for a qSPR (quantitative Structure-Property Relationship) model was carried out using a series of statistical indicators for correctly classifying compounds into actives and non-actives. A previously reported qSPR model, able to characterize the aqueous solubility of drug-like compounds, was used in this study. Eleven statistical indicators like those used in medical diagnosti...