a quantiatative structure property relationship (qspr) treatment was used to a data set consisting of diverse 3-hydroxypyridine-4-one derivatives to relate the logarithmic function of octanol:water partition coefficients (denoted by log p o/w )  with theoretical molecular descriptors. evaluation of a test set of 6 compounds with the developed partial least squares (pls) model revealed that this...

In the study of protein homology, multiple physical systems that correspond to different proteins must be jointly considered, such that the similarity of homologs can be explained in an aspect of the physics. Compared with the investigations that focus on the character of certain protein, the research object changes from one physical system to a set of systems. For this enlarged object, the imp...

With recent advances in electronic structure methods, first-principles calculations of electronic response properties, such as linear and nonlinear polarizabilities, have become possible for molecules with more than 100 atoms. Basis set incompleteness is typically the main source of error in such calculations since traditional diffuse augmented basis sets are too costly to use or suffer from ne...

A new Cd10S16 molecular cluster dendrimer has been prepared and characterized; photooxygenation reaction using the molecular cluster dendrimer as a photosensitizer was successful.

The introduction of the property integration framework has enabled representation of processes and products from a properties perspective. The framework enables identification of the desired component properties by targeting optimum process performance without committing to any components during the solution step. To provide a unifying methodology for handling both process and molecular design ...

Drug-target binding affinity and pharmacokinetics are equally important factors of drug design. Simple molecular properties such as molecular size have been used as pharmacokinetic and/or drug-likeness filters during chemical library design and also correlated with binding affinity. In the present study, current property filters are reviewed, a collection of their optimal values is provided, an...

For virtual screening and similarity searching numerous descriptors can be employed to represent molecular structures and properties. Concurrently these descriptors always create a chemical property space. Typically, we lack information on how these spaces are structured and organized due to their high dimensionality. We present a projection method that allows for the visualization of such prop...

quantitative structure-property relationship (qspr) for estimating the adsorption of aliphatic alcohols onto activated carbon were developed using substructural molecular fragments (smf) method. the adsorption capacity of activated carbon (gr/100grc) for 150 aliphatic alcohols onto activated carbon (ac) is studied under equilibrium conditions. forward and backwards stepwise regression variable ...

objective(s): a fast and reliable evaluation of the binding energy from a single conformation of a molecular complex is an important practical task. artificial neural networks (anns) are strong tools for predicting nonlinear functions which are used in this paper to predict binding energy. we proposed a structure that obtains binding energy using physicochemical molecular descriptions of the se...