QSAR (quantitative structure-activity relationship) modeling is one of the well developed areas in drug development through computational chemistry. Similar molecules with just a slight variation in their structure can have quit different biological activity. This kind of relationship between molecular structure and change in biological activity is center of focus for QSAR Modeling. Predictions...

Fullerene (C60) is enhanced with pyrrolidine group to produce fulleropyrrolidine which is considered as one of the most important derivatives of fullerene. Fulleropyrrolidine is further modified in order to enhance its solubility which in turn could enhance its biological applications. Accordingly this work is dedicated to modify fulleropyrrolidine carbodithioic acid as NO2 group introduced at ...

In the present work, we have applied group quantitative structure–activity relationships (G-QSAR) for exploring the relationship between the structures of a new emerging family of 2-{[2-(1Himidazol-1-yl)ethyl]sulfanyl}-1H-benzimidazole derivatives and their antiprotozoal activities. We have developed descriptive models, in order to aid in further optimization and development of newer antiprotoz...

Machine learning represents a milestone in data-driven research, including material informatics, robotics, and computer-aided drug discovery. With the continuously growing virtual synthetically available chemical space, efficient robust quantitative structure–activity relationship (QSAR) methods are required to uncover molecules with desired properties. Herein, we propose variable-length-array ...

quantitative structure-activity relationship (qsar) studies of a series of substituted 3-hydroxy-pyridine-4-ones and 3-hydroxy-pyran-4-ones as antibacterial and antifungal agents against a variety of microorganisms were performed. multiple linear regression approach was used as variable selection method. the antimicrobial activities of these compounds against staphylococcus aureus, aspergilus n...

1-[4-(2-Alkylaminoethoxy)phenylcarbonyl]-3,5-bis(arylidene)-4-piperidones are a novel class of potent cytotoxic agents. These compounds demonstrate low micromolar to submicromolar IC50 values against human Molt 4/C8 and CEM T-lymphocytes and murine leukemia L1210 cells. In this study, a comparative QSAR investigation was performed on a series of 3,5-bis(arylidene)-4-piperidones using different ...

Keywords: DHFR-inhibiting activity, pteridine, furo[3,2-g]pteridine, molecular docking, QSAR-analysis

HDAC8 inhibitors have become an attractive treatment for cancer. This study aimed to facilitate the identification of potential chemical scaffolds for the selective inhibition of histone deacetylase 8 (HDAC8) using in silico approaches. Non-linear QSAR classification and regression models of HDAC8 inhibitors were developed with support vector machine. Mean impact value-based sequential forward ...

The Peroxisome proliferators-activated receptors (PPARs) constitute a highly conserved set of ligand activated transcription factors in the nuclear hormone receptor subfamily. Selective modulation of PPAR could provide significant anti-diabetic activity with the reduction or elimination of side effects. These have increasingly become attractive targets for developing novel anti-type 2 diabetic ...