UNLABELLED Hub proteins (those engaged in most physical interactions in a protein interaction network (PIN) have recently gained much research interest due to their essential role in mediating cellular processes and their potential therapeutic value. It is straightforward to identify hubs if the underlying PIN is experimentally determined; however, theoretical hub prediction remains a very chal...

THE PHYSICAL AND chemical properties of a compound are a function of its molecular structure. Structure-property relationships are developed by finding one or more molecular descriptors that explain variations in the physical or chemical properties of a group of congeners/analogs. While some descriptors can be determined experimentally, deriving them from either the two-dimensional (2-D) or thr...

A data set of 297 diverse organic compounds that cause varying degrees of chromosomal aberrations in Chinese hamster lung cells is examined. Responses of an assay are categorized as clastogenic (>10% aberrant cells) and nonclastogenic (<5% aberrant cells). Each of the compounds is represented by calculated structural descriptors that encode topological, geometric, electronic, and polar surface ...

A QSPR (quantitative structure-property relationship) model for the estimation of the liquid viscosity of a large variety of organic compounds was established using the CODESSA (comprehensive descriptors for structural and statistical analysis) approach. The final model was developed with a calibration set containing 337 compounds. The multilinear regression (MLR) equation that relates ln η to ...

The structural, electronic, molecular and thermochemical properties of hypothetical [Tp(CO)2Mo≡C-Ph)]2+ (1) [Tp = hydridotris(pyrazolyl) borate] [L(CO)2Mo≡C-Ph)]+ (2) [L=hydrido 2-phenoxybis(pyrazolyl) carbyne complexes were investigated by quantum chemical calculations. optimized at B3LYP/LANL2DZ/6-31G(d) level. Structural parameters, vibration spectra, electronic spectra NMR computationally o...

Tuning the work functions of materials is practical interest for maximizing performance microelectronic and (photo)electrochemical devices, as efficiency these systems depends on ability to control electronic levels at surfaces across interfaces. Perovskites are promising compounds achieve such control. In this work, we examine more than 1,000 perovskite oxide (ABO$_3$) by data-driven (machine-...

The duration of anesthesia (related to protein binding of a drug) and the onset time (determined by the pKa) are important characteristics in assessment of local anesthetic agents. They are known to be affected by a number of factors. Early studies of antiarrhythmic diterpenoid alkaloids from plants Aconitum and Delphinium suggested that they possess local anesthetic activity due to their abili...