Here, chemoinformatics is considered as a theoretical chemistry discipline complementary
to quantum chemistry and force‐field molecular modeling. These three fields are compared …

In silico or computational tools could be used more effectively in endocrine disruptor risk
assessment for prescreening potential endocrine disruptors, improving experimental in vitro …

Piperidine and piperazine derivatives exhibit a diverse range of biological applications,
including antipsychotic activity. In this study, a dataset of molecules containing piperidine …

Consensus toxicity factors (CTFs) were developed as a novel approach to establish toxicity
factors for risk assessment of dioxin-like compounds (DLCs). Eighteen polychlorinated …

The current study describes the development of in silico models based on a novel
alternative of the MTD-PLS methodology (Partial-Least-Squares variant of Minimal …

Since the emergence of combinatorial chemistry and chemical libraries, great attention is
being paid to the concepts of chemical diversity and chemical space. This approach is …

A homogeneous collection of 45 estrogen agonist derivatives with relative binding affinities
measured to the estrogen receptor from Ratus norvegicus was used. The quantitative …

The electronic properties of 29 polychlorinated dibenzo-p-dioxins and dibenzofurans and
dioxin-like polychlorinated biphenyls that have been included in the toxic equivalency factor …

The PLS variant of the MTD method (TI Oprea et al., SAR QSAR Environ. Res. 2001, 12, 75−
92) was applied to a series of 25 acetylcholinesterase hydrolysis substrates. Statistically …

We have developed a rapid evaluation method, comparative molecular active site analysis
(CoMASA), for obtaining 3D QSAR. CoMASA has three major advantages:(1) the CoMASA …