Chemoinformatics methodologies such as QSAR/QSPR have been used for decades in drug discovery projects, especially for the finding of new compounds with therapeutic properties and the optimization of ADME properties on chemical series. The application of computational techniques in predictive...

The in vitro vero cell cytotoxicity of 93 antitubercular compounds belonging to the classes of chiral pentaamines, bis-cyclic guanidines, bis-cyclic thioureas, bis-cyclic piperazines, and quinolylhydrazones has been modeled in the present quantitative structure-activity relationship (QSAR)...

The target of the present study has been to carry out computer-aided anticancer drug design utilizing genetic algorithm-multiple linear regression (GA-MLR) based quantitative structure activity relationship (QSAR) of fibroblast growth factor (FGFr) inhibition of pyrido[2,3-d]pyrimidine-7(8H)-one...

High-performance liquid-chromatographic retention times of methylxanthines and cotinine in human plasma and urine are modelled by structure–property relationships. Bioplastic evolution is an evolutionary perspective conjugating the effect of acquired characters, and relations that emerge among...

In the present study, the application of a wide variety of topological descriptors was investigated for predicting hydrophobicity (clogP) of isatin analogues. A total of four topochemical indices selected through decision tree (DT) were used for the development of single index based models using...

Quantitative Structure Activity Relationship (QSAR) models are expected to play an important role in the risk assessment of chemicals on humans and the environment. In this study, a QSAR model based on 10 molecular descriptors to predict acute oral toxicity of 91 fungicides to rats was developed...

A Quantitative Structure–Activity Relationship (QSAR) study was performed to predict HIV-1 integrase inhibition activity (pIC50) of thirty-five 5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxamide compounds using the electronic and physico-chemical descriptors computed respectively, with...

Virtual screening represents an effective computational strategy to rise-up the chances of finding new bioactive compounds by accelerating the time needed to move from an initial intuition to market. Classically, the most pursued approaches rely on ligand- and structure-based studies, the former...

Human rhinoviruses (HRVs), a major cause of common cold and upper respiratory infections, may trigger severe respiratory complications like asthma and COPD. To date, no drugs are available in the market which are designed as novel HRV inhibitors despite the involvement of some pharmaceutical...

This article describes how the adsorption behaviors of various kinds of amino acids onto kaolinite surfaces were investigated by the quantum-chemical calculations and the quantitative structure-property relationships (QSPR). The QSPR results revealed that both adsorption energies of amino acids...