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 …

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 …

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

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 …

The aminoacylase-1/metallopeptidase 20 (Acy1/M20) family features several l-
aminoacylases useful in biocatalysis. Mammalian Acy1, in particular, has been applied in …

Введение Среди видов активности, рассматриваемых при поиске эффективных
лекарств и других биологически активных соединений, особый интерес представляет …

The minimal topologic difference method in a projection in latent structures variant
procedure was applied to a series of heterocyclic monoazo dyes of the type: R C6H4 N …

Graphs are used as an efficient abstraction and approximation for diverse chemical systems,
such as chemical compounds, ensembles ofmolecules, molecular fragments, polymers …

The relative binding affinities (RBA) of a series of 30 steroids for Human Androgen Receptor
(AR) were used to initiate a MTD-PLS study. The 3D structures of all the compounds were …