The European Marine Strategy Framework Directive (MSFD) requires EU Member States (MS) to achieve Good Environmental Status (GEnS) of their seas by 2020. We address the question of what GEnS entails especially with regard to the level at which targets are set (descriptors, criteria, indicators), to scales for assessments (regional, sub-divisions, site-specific), and to difficulties in putting i...

Caco-2 cells are currently the most used in vitro tool for prediction of the potential oral absorption of new drugs. The existence of computational models based on this data may potentiate the early selection process of new drugs, but the current models are based on a limited number of cases or on a reduced molecular space. We present an artificial neural network based only on calculated molecu...

Each molecule has its own specialty, structure and function and when these molecules are combined together they form a compound. Structure and function of a molecule are related to each other and QSARs (Quantitative Structure– Activity relationships) are based on the criteria that the structure of a molecule must contain the features responsible for its physical, chemical, and biological proper...

In this work, two reliable aqueous solubility models, ASMS (aqueous solubility based on molecular surface) and ASMS-LOGP (aqueous solubility based on molecular surface using ClogP as a descriptor), were constructed by using atom type classified solvent accessible surface areas and several molecular descriptors for a diverse data set of 1708 molecules. For ASMS (without using ClogP as a descript...

This paper presents a framework of using resource metrics to characterize the various models of parallel computation. Our framework reeects the approach of recent models to abstract architectural details into several generic parameters, which we call resource metrics. We examine the diierent resource metrics chosen by diierent parallel models, categorizing the models into four classes: the basi...

The aim. aim of the study was to reveal QSAR and ascertain possible mechanism action via docking in row tricyclic quinoline derivatives with diuretic activity.
 Materials methods. Pyrrolo- pyridoquinolinecarboxamides proven activity were involved study. Molecular descriptors calculated using HyperChem GRAGON software, models built BuildQSAR software. For receptor-oriented flexible docking,...

We investigate the issue of stalling in the LogP model. In particular, we introduce a novel quantitative characterization of stalling, referred to as -stalling, which intuitively captures the realistic assumption that once the network’s capacity constraint is violated, it takes some time (at most ) for this information to propagate to the processors involved. We prove a lower bound that shows t...

The combination of physicochemical properties and energetic parameters derived from protein-ligand complexes play a vital role in determining the biological activity of a molecule. In the present work, protein-ligand interaction energy along with logP values was used to predict the experimental log (IC50) values of 25 different kinase-inhibitors using multiple regressions which gave a correlati...

In this work was designed to investigate the effects of two steroid-dihydropyrimidine derivatives on glucose levels in a rat diabetic model. Additionally, to delineate the structural chemical requirements of the dihydropyrimidine derivatives as antidiabetic agents; several parameters such as, the descriptors LogP and π were calculated. The results showed that dihydrotestosterone-dihydropyrimidi...