更多资讯

Partial least square (pls) methods (also sometimes called projection to latent structures) relate the information present in two data tables that collect measurements on the same set of observations. pls methods proceed by deriving latent variables which are (optimal) linear combin ...

Principal components analysis (PCA) is a standard tool in multivariate data analysis to reduce the number of dimensions, while retaining as much as possible of the data’s variation. Instead of investigating thousands of original variables, the first few components containing the majo ...

The fundamental and more critical steps that are necessary for the development and validation of QSAR models are presented in this chapter as best practices in the field. These procedures are discussed in the context of predictive QSAR modelling that is focused on achieving models of the highe ...

In this chapter we provide an overview of the basic theory of ordinary differential equations (ODE). We give the basics of analytical methods for their solutions and also review numerical methods. The chapter should serve as a primer for the basic application of ODEs and systems of ODEs in practice. As ...

Software agents are particularly suitable for engineering models and simulations of cellular systems. In a very natural and intuitive manner, individual software components are therein delegated to reproduce “in silico” the behavior of individual components of alive systems at a g ...

Comprehensive gene expression analysis has been applied to investigate the molecular mechanism of toxicity, which is generally known as toxicogenomics (TGx). When analyzing large-scale gene expression data obtained by microarray analysis, typical multivariate data analy ...

Use of predictive technologies is an important aspect of many efforts in today’s research, development, and regulatory landscapes. Computational methods as predictive tools for supporting drug safety assessments is of widespread interest as the field of in silico assessments rapi ...

Developmental toxicity may be estimated using commercial and noncommercial software that is already available in the market and/or literature, or models may be built from scratch using both commercial and noncommercial software packages. In this chapter, commonly available soft ...

Chemicals provide many key building blocks that are converted into end‐use products or used in industrial processes to make products that benefit society. Ensuring the safety of chemicals and their associated products is a key regulatory mission. Current processes and procedures for e ...

This chapter discusses the use ofbiomonitoring-based indicators of exposure to environmental pollutants in environmental health information systems. Matrices for biomonitoring, organization and standardization of surveillance programs, the use of intake and body bur ...

Biomarkers are characteristics objectively measured and evaluated as indicators of: normal biologic processes, pathogenic processes, or pharmacologic response(s) to a therapeutic intervention. In environmental research and risk assessment, biomarkers are frequent ...

The usefulness of mathematical models for the biological regulatory networks relies on the predictive capability of the models in order to suggest interesting hypotheses and suitable biological experiments. All mathematical frameworks dedicated to biological regulatory ...

With the advent of microarrays and next-generation biotechnologies, the use of gene expression data has become ubiquitous in biological research. One potential drawback of these data is that they are very rich in features or genes though cost considerations allow for the use of only relativ ...

Reconstruction of metabolic networks from metabolites, enzymes, and reactions is the foundation of the network-based study on metabolism. In this chapter, we describe a practical method for reconstructing metabolic networks from KEGG. This method makes use of organism-specific p ...

In this chapter, a range of computational tools for applying QSAR and grouping/read-across methods are described, and their integrated use in the computational assessment of genotoxicity is illustrated through the application of selected tools to two case-study compounds—2-ami ...

Frequent failure of drug candidates during development stages remains the major deterrent for an early introduction of new drug molecules. The drug toxicity is the major cause of expensive late-stage development failures. An early identification/optimization of the most favorab ...

Aiming at understanding the structural and physical chemical basis of the biological activity of chemicals, the science of structure–activity relationships has seen dramatic progress in the last decades. Coarse-grain, qualitative approaches (e.g., the structural alerts), and f ...

Quantitative structure activity relationship (QSAR) is the most frequently used modeling approach to explore the dependency of biological, toxicological, or other types of activities/properties of chemicals on their molecular features. In the past two decades, QSAR modeling has ...

Structure–activity relationship (SAR) and quantitative structure–activity relationship (QSAR) models are increasingly used in toxicology, ecotoxicology, and pharmacology for predicting the activity of the molecules from their physicochemical properties and/or t ...

Bibodies and tribodies are therapeutic antibody derivatives with sizes of approximately 75 and 100 kDa, respectively. This makes them smaller than full-size monoclonal antibodies, leading to better tissue penetration. Compared to the smaller scFv and Fab fragments, the bi- and tribo ...