The principles of quantitative structure-activity relationships (QSAR) are based on the premise that the properties of a chemical are implicit in its molecular structure. Therefore, if a mechanistic hypothesis can be proposed linking a group of related chemicals with a particular toxic end point, the hypothesis can be used to define relevant parameters to establish a QSAR. Ways in which QSAR an...

Purpose: The purpose of this study was to explore a possible mechanism of eye irritation by constructing a corresponding general quantitative structure-activity relationship (QSAR) model using a genetic algorithm. The model was derived from a subset of diverse chemical structures found in the Draize eye irritation ECETOC data set. Methods: Molecular dynamic simulation (MDS) was used to generate...

the use of quantitative structure–activity relationships, since its advent, has becomeincreasingly helpful in understanding many aspects of biochemical interactions in drug research.this approach was utilized to explain the relationship of structure with biological activity ofantibacterial. for the development of new fungicides against, the quantitative structural–activityrelationship (qsar) an...

Advanced image-guided stereotatic body lung radiotherapy techniques using volumetric-modulated arc radiotherapy (VMAT) with four-dimensional cone-beam computed tomography (4D CBCT) and CyberKnife with real-time target tracking have been clinically implemented by different authors. However, dosimetric comparisons between these techniques are lacking. In this study, 4D CT scans of 14 patients wer...

A three-dimensional quantitative structure-activity relationship (3D QSAR) study has been carried out on epothilones based on comparative molecular field analyses (CoMFA) using a large data set of epothilone analogs, which are potent inhibitors of tubulin depolymerization. Microtubules, which are polymers of the a/beta-tubulin heterodimer, need to dissociate in order to form the mitotic spindle...

Foreword V R. L. Stevenson, in his masterpiece Strange Case of Dr Jekyll and Mr Hyde, imagined that it was possible to separate the good and evil in man. A chemical potion could reveal the evil side of humankind. At the basis of this work of fantasy there is an ethical issue, merged with the scientific fiction of the revelatory technical device. Modern science is currently working towards the m...

In modern drug discovery, the combination of chemoinformatics and quantitative structure–activity relationship (QSAR) modeling has emerged as a formidable alliance, enabling researchers to harness vast potential machine learning (ML) techniques for predictive molecular design analysis. This review delves into fundamental aspects chemoinformatics, elucidating intricate nature chemical data cruci...

Gladiatorial combat was in reality a lot less lethal than it is depicted in the cinema. This short paper highlights how cooperative strategies could have prevailed in the arenas, which is generally what happened during the Games. Cooperation in the arena corresponded to a situation of the professionalization of gladiators, who been trained in gladiatorial schools. This case provides an analogy ...

This paper describes a creative industries research project that has applied quantitative approaches commonly used in scientific research to the study of international cinema performance. Using film screening data collected over a two year period, this paper discusses analysis of a global dataset using Appadurai’s “-scapes” framework. We have identified several of these “-scapes” that help us i...