The disease that involves abnormal cell growth and spreads through the surrounding tissues damaging other parts of body is cancer. Breast cancer most common one out many types. Women are affected by breast either hormonal changes or genetic occur in DNA. As a life-threatening disease, it necessary for further studies to gear up fighting deadliest disease. In this work, detailed study made on oc...

Quantitative structure–property/activity relationships (QSPRs/QSARs) are a component of modern natural science. The system self-consistent models is specific approach to build up QSPR/QSAR. A group refractive index for different distributions in training and test sets compared. This comparison basis formulate the models. so-called ideality correlation (IIC) has been used improve predictive pote...

The vapour pressure is the most important property of an anthropogenic organic compound in determining its partitioning between the atmosphere and the other environmental media. The enthalpy of vaporisation quantifies the temperature dependence of the vapour pressure and its value around 298 K is needed for environmental modelling. The enthalpy of vaporisation can be determined by different exp...

The power conversion efficiency (PCE) of pure polymer solar cells (PSCs) remains low, although significantly higher values could be achieved by using PSCs as carrier donors in conjunction with composite fullerene derivative (FD) acceptors. Significant resources, however, are required to experimentally develop and screen FDs that may serve as efficient acceptors in PSCs. Often, the materials are...

Many organic chemicals are ionizable by nature. After use and release into the environment, various fate processes determine their concentrations, and hence exposure to aquatic organisms. In the absence of suitable data, such fate processes can be estimated using Quantitative Structure-Property Relationships (QSPRs). In this review we compiled available QSPRs from the open literature and assess...

This study was undertaken to determine in vivo permeability coefficients for fluoroquinolones and to assess its correlation with the permeability derived using reported models in the literature. Further, the aim was to develop novel QSPR model to predict corneal permeability for fluoroquinolones and test its suitability on other training sets. The in vivo permeability coefficient was determined...

Our aim is to develop an effective computational procedure for predicting the aqueous acid equilibrium constants of protonated benzimidazoles at 298.15 K. The experimental determination of these values, apart from been laborious, is a challenge because of the low water solubility of these compounds. Using a variety of descriptors, quantitative structure-property relationships (QSPR) are explore...

A machine learning-quantitative structure property relationship (ML-QSPR) method is proposed to predict 15 fuel physicochemical properties of 23 types. QSPR-UOB 3.0 functional group classification system developed extract and digitalize the molecular feature. ML algorithms are used map feature as well model parameter tuning. UOB Fuel Property Database (1797 pure compounds 465 mixtures) establis...

Quantitative structure-property relationship (QSPR) modeling is crucial in cheminformatics and computational drug discovery for predicting the activity of compounds. Topological indices are a popular molecular descriptor QSPR due to their ability concisely capture structural electronic properties molecules. Here, we investigate use curvilinear regression models analyze fibrates through topologi...

We predict the soil sorption coefficient for a heterogeneous set of 643 organic non-ionic compounds by means of Quantitative Structure-Property Relationships (QSPR). A conformation-independent representation of the chemical structure is established. The 17,538 molecular descriptors derived with PaDEL and EPI Suite softwares are simultaneously analyzed through linear regressions obtained with th...