A 3D metal–organic framework (LVMOF-1) with unique electron-deficient channels was
synthesized and its sensing properties for electron-rich benzene derivatives were …

Introduction Most methods in molecular and drug design are currently based on
physicochemical descriptors. However, molecular topology, which relies on topological …

The aquatic ecological environment is being threatened from overuse of pesticides, and the
aquatic toxicity toward rainbow trout (Oncorhynchus mykiss) plays a significant role in …

In the construction of QSAR models for the prediction of molecular activity, feature selection
is a common task aimed at improving the results and understanding of the problem. The …

Sensitive fluorescence turn-on response to specific substances is highly desired for
development of chemical sensors and switches. Here we utilized a “two-in-one” strategy to …

Abstract Three new compounds {[(bcbpy) 2]· 10H 2 O} n (1),{[(H 2 bcbpy)(H 2 btec)(NaOH)(H
2 O)]· H 2 O} n (2),{Cd (bcbpy) 0.5 (btec) 0.5 (H 2 O)} n (3) were synthesized under …

Due to the advances of various methods for the prediction of toxicity of organic compounds
and ionic liquids (ILs), it is necessary to review these methods for scientists and students. It …

Methods The computational methods employed in this study include the MD-LOVIs software
for generating molecular descriptors and several machine learning algorithms, including …

In this report, we introduce a set of aggregation operators (AOs) to calculate global and local
(group and atom type) molecular descriptors (MDs) as a generalization of the classical …

The Health and environmental hazards of benzene and nitrobenzene (NB) derivatives have
remained a topic of interest of researchers. In silico methods for prediction of toxicity of …