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In this article we developed a system of the predictive models for the second virial coefficients of the pure compounds. Second virial coefficient is the property derived from the virial equation of state, and is of particular interest as it describes pair intermolecular interactions. The two-layer QSPR models were developed, which exploited the well-known physical equations and allowed us to include this information into traditional QSPR methodology. This shows some new perspectives for work with temperature-dependent properties. It was shown that 2D descriptors can be successfully used for modeling of complex thermodynamic properties like virial coefficients. [ABSTRACT FROM AUTHOR]

Rational approach towards the QSAR/QSPR modeling requires the descriptors to be computationally efficient, yet physically and chemically meaningful. On the basis of existing simplex representation of molecular structure (SiRMS) the novel 'quasi-mixture' descriptors were developed in order to accomplish the goal of characterization molecules on 2D level (i.e. without explicit generation of 3D structure and exhaustive conformational search) with account for potential intermolecular interactions. The critical properties of organic compounds were chosen as target properties for the estimation of descriptors' efficacy because of their well-known physical nature, rigorously estimated experimental errors and large quantity of experimental data. Among described properties are critical temperature, pressure and volume. Obtained models have high statistical characteristics, therefore showing the efficacy of suggested 'quasi-mixture' approach. Moreover, 'quasi-mixture' approach, as a branch of the SiRMS, allows to interpret results in terms of simple basic molecular properties. The obtained picture of influences corresponds to the accepted theoretical views. [ABSTRACT FROM AUTHOR]

The influence of the structure of substituted benzodiazepines on their pharmacokinetic properties including the bioavailability, elimination half-life, clearance, and distribution volume in the human organism has been studied. The analysis was performed using the QSAR/QSPR method based on the Simplex representation of molecular structure. Completely adequate models capable of describing quantitatively the structure—pharmacokinetic properties relationship were obtained using the statistical methods of projection onto latent structures and multiple linear regression. Structural factors determining changes in the pharmacokinetic properties of substituted benzodiazepines are established on the basis of the obtained models. [ABSTRACT FROM AUTHOR]