Contents



Preface

Cheminformatics has emerged as an applied branch of Chemistry that involves multidisciplinary knowledge, connecting related fields such as chemistry, computer science, biology, pharmacology, physics, and mathematical statistics. Computational methods are used to visualize simple structures or macromolecular assemblies, to model properties by mathematical and statistical models, to create, store and process chemical data (databases, data mining), to realize virtual screening of large compound libraries and to analyze the chemical information and optimize structure in order to develop novel compounds, materials,

The book is organized in two sections, covering plural aspects related to advances in the development of informatic tools and their specific use in compound databases and concerted efforts to link them in research platforms and networks with various purposes and applications in life sciences. Applications in medicinal chemistry, for identification and development of new therapeutically active molecules are described, but the book is not limited to these topics. For instance, the chapter titled "Visible Evolution from Primitive Organisms to Homo sapiens" covers the area of genomic analysis and development of evolutionary equations based on genome structure. It represents an important approach to explain the origin and evolution of life, providing mathematical proofs on the genomic amino acid composition homogeneity. It illustrates the use of mathematics to explain biological organisms' evolution and reduces complex structural genetic information to simple linear regression relationships. This chapter allows inexperienced readers to understand the basic concepts and theory, but also invites them to go forward, offering deep

The chapter titled "Semantic similarity in cheminformatics" presents a great overview of chemical ontologies, explaining how it works, how the relationships between different chemical or biological entities are constructed in order to bind chemical information given by structures with other aspects as chemical classifications, reaction mechanisms, metabolites, toxicity, biological pathways and so on. The authors describe the fundamental concepts of ontology-based semantic similarity, pointing to the applications in cheminformatics and discussing the efforts in ontology development to link chemical databases with related fields such as medical

Computational tools of chemometrics and pattern recognition techniques are used for the design of various compounds. Such examples are illustrated in the chapter titled "Molecular Electrostatic Potential and Chemometric Techniques as Tools to Design of Bioactive Compounds", where authors use *ab initio* calculation of properties based on charge density and topological indices for the design of nitrofurans derivatives. The key features and descriptors, acting in the recognition process with the biological target, are elucidated and can be further used to design

or processes.

biological and chemical molecular insights.

chemistry, genomics, or proteomics.

new biologically active molecules.
