The topological substructural molecular design (TOPS-MODE) approach is formulated as a tight-binding quantum-chemical method. The approach is based on certain postulates that permit to express any molecular property as a function of the spectral moments of certain types of molecular and environment-dependent energies. We use several empirical potentials to account for these intrinsic and extern...

The problem of modeling and predicting complex structure-property relationships, such as the absorption, distribution, metabolism, and excretion of putative drug molecules is a fundamental one in contemporary drug discovery. An accurate model can not only be used to predict the behavior of a molecule and understand how structural variations may influence molecular property, but also to identify...

In this work, we have evaluated how well the general assisted model building with energy refinement (AMBER) force field performs in studying the dynamic properties of liquids. Diffusion coefficients (D) have been predicted for 17 solvents, five organic compounds in aqueous solutions, four proteins in aqueous solutions, and nine organic compounds in nonaqueous solutions. An efficient sampling st...

Modularity is a powerful property for analyzing the behavior of a system on the basis of the behavior of its components. According to this property, any two components maintain their behavior unchanged upon interconnection. Is modularity a natural property of bio-molecular networks? In this review, we summarize recent theoretical and experimental results that demonstrate that the answer to this...

The concept of drug-likeness helps to optimise pharmacokinetic and pharmaceutical properties, for example, solubility, chemical stability, bioavailability and distribution profile. A number of molecular descriptors have emerged as reasonably informative and predictive, for example, the Rule-of-Five. Here, we review some current approaches, then discuss their major shortcoming, namely the static...

The paper presents a unitary approach of the use of a Molecular Descriptors Family in structure-property/activity relationships, particularly in modelling the chromatographic retention times of polychlorinated biphenyls. Starting from molecular structure, viewed as a graph, and considering the bonds and bond types, atom types and often the 3D geometry of the molecule, a huge family of molecular...

Molecular crystals demonstrate drastically different behavior in solid and liquid state, mainly due to their difference in structural frameworks. Therefore, designing of unique structured molecular compound which can work at both these interfaces has been a challenge. Here, we present remarkable 'molecular' property by non-porous molecular solid crystal, dinuclear copper complex (C6H5CH(X)NH2)2...