Regression modeling is becoming increasingly prevalent in organic chemistry as a tool for reaction outcome prediction and mechanistic interrogation. Frequently, to acquire the requisite amount of data for such studies, researchers employ combinatoria...
The rapid development of computational methods and the increasing volume of chemical and biological data have contributed to an immense growth in chemical research. This field of study is known as "chemoinformatics," which is a discipline that uses m...
Journal of chemical information and modeling
Sep 23, 2020
Kinase inhibitors are widely used in antitumor research, but there are still many problems such as drug resistance and off-target toxicity. A more suitable solution is to design a multitarget inhibitor with certain selectivity. Herein, computational ...
AIMS: This article presents models of artificial neural networks (ANN) employed to predict the biological activity of chemical compounds based of their structure. Regression and classification models were designed to determine antimicrobial propertie...
Electronic nicotine delivery systems (ENDS) are regulated tobacco products and often contain flavor compounds. Given the concern of increased use and the appeal of ENDS by young people, evaluating the potential of flavors to induce DNA damage is impo...
SAR and QSAR in environmental research
Jul 2, 2020
The -octanol/buffer solution distribution coefficient (or -octanol/water partition coefficient) is of critical importance for measuring lipophilicity of drug candidates. After 4885 molecular descriptor generation, 15 molecular descriptors were select...
There has been much recent interest in machine learning (ML) and molecular quantitative structure property relationships (QSPR). The present research evaluated modern ML-based methods implemented in commercial software (COSMOquick and Molecular Model...
Biomedicine & pharmacotherapy = Biomedecine & pharmacotherapie
Jun 16, 2020
Several proteins including S-nitrosoglutathione reductase (GSNOR), complement Factor D, complement 3b (C3b) and Protein Kinase R-like Endoplasmic Reticulum Kinase (PERK), have been demonstrated to be involved in pathogenesis pathways for Alzheimer's ...
Environmental toxicology and chemistry
Jun 15, 2020
The soil adsorption coefficient (K ) plays an important role in environmental risk assessment of pesticide registration. Based on this risk assessment, applied and registered pesticides can be allowed in the European Union. Almost 1 yr is required to...
Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association
Jun 14, 2020
There are various types of hepatic steatosis of which non-alcoholic fatty liver disease, which may be caused by exposure to chemicals and environmental pollutants is the most prevalent, representing a potential major health risk. QSAR modelling has t...