Quantitative structure-property relationships (QSPRs) have been developed and assessed for predicting the reorganization energy of polycyclic aromatic hydrocarbons (PAHs). Preliminary QSPR models, based on a combination of molecular signature and electronic eigenvalue difference descriptors, have been trained using more than 200 PAHs. Monte Carlo cross-validation systematically improves the per...

Insubria QSPR PaDEL-Descriptor model for Melting Point prediction of Polybrominated Diphenyl Ethers. 1.2.Other related models: E. Papa, S. Kovarich, P. Gramatica, 2009, Validation and Inspection of the Applicability Domain of QSPR Models for Physicochemical Properties of Polybrominated Diphenyl Ethers, QSAR & Comb.Sci. 28, 790-796. [10] 1.3.Software coding the model: [1]PaDEL-Descriptor 2.18 A ...

The results of the quantitative structure-property relationship (QSPR) analysis of 45 different solvent scales and 350 solvents using the CODESSA program are presented. The QSPR models for each of the scales are constructed using only theoretical descriptors. The high quality of the models (32 of the 45 give R2 > 0.90, only two have R2 < 0.82) enables direct calculation of predicted values for ...

In the field of ionic liquids (ILs), theory-driven modeling approaches aimed at the best fit for all available data by using a unique, and often nonlinear, model have been widely adopted to develop quantitative structure-property relationship (QSPR) models. In this context, we propose chemoinformatic and chemometric data-driven procedures that lead to QSPR soft models with local validity that a...

The acid dissociation (ionization) constant pK(a) is one of the fundamental properties of organic molecules. We have evaluated different computational strategies and models to predict the pK(a) values of substituted phenols using partial atomic charges. Partial atomic charges for 124 phenol molecules were calculated using 83 approaches containing seven theory levels (MP2, HF, B3LYP, BLYP, BP86,...

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...