Given the rapid development of nanotechnology, it is crucial to understand the effects of
nanoparticles on living organisms. However, it is laborious to perform toxicological tests on a …

Quantum mechanics (QM) approaches (DFT, MP2, CCSD (T), etc.) play an important role in
calculating molecules and crystals with a high accuracy and acceptable efficiency. In recent …

Because of the increasing demand of greener solvents, deep eutectic solvents (DES) have
just emerged as low-cost alternative solvents for a broad range of applications. However …

Quantitative structure–activity relationships (QSAR) modeling is a well-known computational
technique with wide applications in fields such as drug design, toxicity predictions …

In this work, a dataset of more than 200 nitroaromatic compounds is used to develop
Quantitative Structure–Activity Relationship (QSAR) models for the estimation of in vivo …

Despite the increasing use of protoplasts in plant biotechnology research, shoot
regeneration from protoplasts remains challenging. In this study, we investigated the factors …

Lung cancer is the most diagnosed malignant neoplasm worldwide and it is associated with
great mortality. Currently, developing antineoplastic agents is a challenging, time …

Determining the target proteins of new anticancer compounds is a very important task in
Medicinal Chemistry. In this sense, chemists carry out preclinical assays with a high number …

Pancreatic cancer (PANC) is a dangerous type of cancer that is a major cause of mortality
worldwide and exhibits a remarkably poor prognosis. To date, discovering anti-PANC …

Drug-decorated nanoparticles (DDNPs) have important medical applications. The current
work combined Perturbation Theory with Machine Learning and Information Fusion …