A set of 26 compound of the series halogenated Indole-3-Acetic acids as oxidatively activate prodrugs with potential for targeted cancer therapy were subjected to quantitative structure activity relationship (QSAR) analysis using combination of various electronic, thermodynamic and spatial descriptors. Several statistical regression equations were obtained using multiple regression analysis. QS...

The prediction of properties of molecules from their structure (QSAR) is basically a nonlinear regression problem. Neural networks are proven to be parsimonious universal approximators of nonlinear functions; therefore, they are excellent candidates for performing the nonlinear regression tasks involved in QSAR. However, their full potential can be exploited only in the framework of a rigorous ...

Based on descriptors of n-octanol/water partition coefficients (logKow), molecular connectivity indices, and quantum chemical parameters, several QSAR models were built to estimate the soil sorption coefficients (logKoc) of substituted anilines and phenols. Results showed that descriptor logKow plus molecular quantum chemical parameters gave poor regression models. Further study was performed t...

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 ...