Conformation-Independent QSPR Approach for the Soil Sorption Coefficient of Heterogeneous Compounds

Abstract

We predict the soil sorption coefficient for a heterogeneous set of 643 organic non-ionic compounds by means of Quantitative Structure-Property Relationships (QSPR). A conformation-independent representation of the chemical structure is established. The 17,538 molecular descriptors derived with PaDEL and EPI Suite softwares are simultaneously analyzed through linear regressions obtained with the Replacement Method variable subset selection technique. The best predictive three-descriptors QSPR is developed on a reduced training set of 93 chemicals, having an acceptable predictive capability on 550 test set compounds. We also establish a model with a single optimal descriptor derived from CORAL freeware. The present approach compares fairly well with a previously reported one that uses Dragon descriptors.

Quantitative structure–activity relationship (QSAR) analysis of plant‐derived compounds with larvicidal activity against Zika Aedes aegypti (Diptera: Culicidae) vector using freely available descriptors

“…Currently, many tools for selecting molecular descriptors have been reported in QSAR studies. Among the linear techniques used to search for the best descriptors from a great number of variables, the RM employed here has been successfully applied in many QSAR studies . The RM technique is an efficient tool that generates an MLR model on a training set, by searching in a pool with a number of D descriptors for an optimal subset having a number of d descriptors ( D is much larger than d ) with the smallest standard deviation ( S train ) or smallest root mean square (RMS train ) .…”

“…Simultaneously, we employed the replacement method (RM) variable subset selection technique based on multivariable linear regression (MLR) . In recent years, this technique has been used to obtain a suitable structural description in the most meaningful QSAR models …”

Does the Index of Ideality of Correlation Detect the Better Model Correctly?

“…The OCWLGI has been tested as a tool to build up quantitative structure‐property/activity relationships (QSPRs/QSARs) with various endpoints …”

Data Analysis in Chemistry and Bio-Medical Sciences

“…The issue focuses on the development and application of different theoretical algorithms combining chemoinformatics, computational chemistry, bioinformatics, and data analysis methods. In the issue, we present a total of 18 papers with full versions of the communications presented at the conference as well as papers of other authors worldwide (direct submissions) [1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18]. …”

“…Aranda et al [6] reported a quantitative structure-property relationships (QSPR) study of the soil sorption coefficient for a heterogeneous set of 643 organic non-ionic compounds. They established a conformation-independent representation of the chemical structure and analyzed 17,538 molecular descriptors calculated with the software PaDEL and EPI Suite.…”