01902nas a2200277   4500008004100000022001400041245020300055210006900258260000800327300001200335490000700347520088600354653001901240653002201259653002201281653003201303653002601335653000901361100002301370700002001393700002301413700002201436700002601458700001601484856012401500       2021                        eng d  a1747-027700aOn the use of electronegativity and electron affinity based pseudo-molecular field descriptors in developing correlations for quantitative structure-activity relationship modeling of drug activities0 ause of electronegativity and electron affinity based pseudomolec  cAUG  a258-2690 v983 aFor quantitative structure-activity relationship (QSAR) modeling in ligand-based drug discovery programs, pseudo-molecular field (PMF) descriptors using intrinsic atomic properties, namely, electronegativity and electron affinity are studied. In combination with partial least squares analysis and Procrustes transformation, these PMF descriptors were employed successfully to develop correlations that predict the activities of target protein inhibitors involved in various diseases (cancer, neurodegenerative disorders, HIV, and malaria). The results show that the present QSAR approach is competitive to existing QSAR models. In order to demonstrate the use of this algorithm, we present results of screening naturally occurring molecules with unknown bioactivities. The pIC(50) predictions can screen molecules that have desirable activity before assessment by docking studies.10adrug discovery10aelectron affinity10aElectronegativity10amolecular field descriptors10apartial least squares10aQSAR1 aKunde, Pushkar, D.1 aRamkumar, Sudha1 aKamble, Sanjay, P.1 aRaviKumar, Ameeta1 aKulkarni, Bhaskar, D.1 aKumar, Ravi  uhttps://library.ncl.res.in/content/use-electronegativity-and-electron-affinity-based-pseudo-molecular-field-descriptors