The quantitative influence of the choice of energy evaluation method used in the geometry optimization step prior to the calculation of molecular descriptors in QSAR and QSPR models was investigated. A total of 11 energy evaluation methods on three molecular datasets (toxicological compounds, aromatic compounds and PPARgamma agonists) were studied. The methods employed were: MMFF94 s, MM3* with...

Novel bond-level molecular descriptors based on linear maps similar to those defined in algebra theory are proposed. The k edge-adjacency matrix (E) denotes the matrix of bond linear indices (non-stochastic) with respect to the canonical basis set. The k stochastic edge-adjacency matrix, ES, is here proposed as a new molecular representation easily calculated from E. Then, the k stochastic bond...

An overview on the development of QSPR/QSAR equations using various descriptor mining techniques and multilinear regression analysis in the framework of program CODESSA (Comprehensive Descriptors for Structural and Statistical Analysis) is given. The description of the methodologies applied in CODESSA is followed by the presentation of the QSAR and QSPR models derived for eighteen molecular act...

In this paper, a novel topological index, named M-index, is introduced based on expanded form of the Wiener matrix. For constructing this index the atomic characteristics and the interaction of the vertices in a molecule are taken into account. The usefulness of the M-index is demonstrated by several QSPR/QSAR models for different physico-chemical properties and biological activities of a large...

By means of the new software MOLGEN-QSPR, a multilinear regression model for the boiling points of lower fluoroalkanes is established. The model is based exclusively on simple descriptors derived directly from molecular structure and nevertheless describes a broader set of data more precisely than previous attempts that used either more demanding (quantum chemical) descriptors or more demanding...

Covalent organic frameworks have been prepared in sustainable solvents by a solvothermal method, and their porosity crystallinity were predicted using QSPR machine learning approaches.

Abstract Topological index is a numerical value associated with chemical constitution for correlation of structure various physical properties, reactivity or biological activity. In this work, some new indices based on neighborhood degree sum nodes are proposed. To make the computation novel convenient, an algorithm designed. Quantitative property relationship (QSPR) study good statistical meth...

Drugs acting on the central nervous system (CNS) have to cross the blood-brain barrier (BBB) in order to perform their pharmacological actions. Passive BBB diffusion can be partially expressed by the blood/ brain partition coefficient (logBB). As the experimental evaluation of logBB is time and cost consuming, theoretical methods such as quantitative structure-property relationships (QSPR) can ...

A quantitative structure-property relationship (QSPR) was used to design model protein sequences that fold repeatedly and relatively rapidly to stable target structures. The specific model was a 125-residue heteropolymer chain subject to Monte Carlo dynamics on a simple cubic lattice. The QSPR was derived from an analysis of a database of 200 sequences by a statistical method that uses a geneti...