This review is devoted to the critical analysis of advantages and disadvantages of existing
mixture descriptors and their usage in various QSAR/QSPR tasks. We describe good …

Quantitative structure–activity relationship modeling is one of the major computational tools
employed in medicinal chemistry. However, throughout its entire history it has drawn both …

We review the development and application of the Simplex approach for the solution of
various QSAR/QSPR problems. The general concept of the simplex method and its varieties …

Prior to using a quantitative structure activity relationship (QSAR) model for external
predictions, its predictive power should be established and validated. In the absence of a …

Structural alerts are widely accepted in chemical toxicology and regulatory decision support
as a simple and transparent means to flag potential chemical hazards or group compounds …

This article is about the hierarchical quantitative structure–activity relationship technology
(HiT QSAR) based on the Simplex representation of molecular structure (SiRMS) and its …

A growing number of environmental contaminants have been proved to have reproductive
toxicity to males and females. However, the unclear toxicological mechanism of reproductive …

Safety assessment is an essential component of the regulatory acceptance of industrial
chemicals. Previously, we have developed a model to predict the skin sensitization potential …

In this work, a hierarchic system of QSAR models from 1D to 4D is considered on the basis
of the simplex representation of molecular structure (SiRMS). The essence of this system is …

Computational models that predict pharmacokinetic properties are critical to deprioritize
drug candidates that emerge as hits in high-throughput screening campaigns. We collected …