Assessment and assurance of conformity with regulation documents assumes significant cost in modern economies. Demonstration of compliance with security standards involves providing evidence that the standards’ security criteria are met in full substantiating appropriate decision. Nevertheless despite its importance such type of activity haven't been addressed adequately by the available soluti...

An intriguing question in 3D-QSAR lies on which conformation(s) to use when generating molecular descriptors (MD) for correlation with bioactivity values. This is not a simple task because the bioactive conformation in molecule data sets is usually unknown and, therefore, optimized structures in a receptor-free environment are often used to generate the MD´s. In this case, a wrong conformationa...

Selective S1P(1) receptor agonists have therapeutic potential to treat a variety of immune-mediated diseases. A series of 2-imino-thiazolidin-4-one derivatives displaying potent S1P(1) receptor agonistic activity were selected to establish 3D-QSAR models using CoMFA and CoMSIA methods. Internal and external cross-validation techniques were investigated as well as some measures including region ...

We describe a family of kernels over untyped and typed Prolog ground terms and show that they can be applied for learning in structured domains, presenting experimental results in a QSPR task.

The computer analysis of relations between molecular structures and their biological activity using fragmentbased methods is very useful to draw conclusions for the understanding of drug action and for the development of more efficient non-toxic drug candidates. We used the computer system SARD-21 (Structure Activity Relationship & Design) to investigate common structural features (fragments an...

The determination of the validity of a QSAR model when applied to new compounds is an important concern in the field of QSAR and QSPR modeling. Various scoring techniques can be applied to specific types of models. We present a technique with which we can state whether a new compound will be well predicted by a previously built QSAR model. In this study we focus on linear regression models only...

To further our understanding of creating and sustaining firm competitive advantage, we need to recognize two types of contextuality within firms’ activity systems. First, the benefit of activity configurations can be contextual—while some activity configurations are generically beneficial, others gain their value only as part of particular strategies. Second, interactions among activities can b...

Multiple regression analysis is a basic statistical tool used for QSAR studies in drug design. However, there is a risk or arriving at fortuitous correlations when too many variables are screened relative to the number of available observations. In this regard, a critical distinction must be made between the number of variables screened for possible correlation and the number which actually app...

The refractive index (n) is one of the most important optical properties that is frequently employed to characterize organic compounds.1 The refractive index is defined as a ratio of the velocity of light in a vacuum to the velocity of light in the substance of interest. It has been used as an indicator of the purity of organic compounds, but the relationship of refractive index to other optica...