Computational tools in cheminformatics

Abstract This chapter emphasizes the important tools of cheminformatics that are proven to be well organized for pharmaceutical data analysis and applications. Cheminformatics acts as an interface between physics, chemistry, biology, mathematics, biochemistry, statistics, and informatics. Cheminformatics refers to solving chemical and synthetic problems effectively by making use of information tools available in the wide space of the web. Each of the tools described in the chapter has been extensively discussed in many research publications but this work gives a complete overview of the major tools and techniques that are able to aid in the study of many important applications such as drug discovery processes and other biochemical applications. It connects molecular modeling with cheminformatics very well. This chapter discusses briefly almost all aspects of molecular modeling and drug designing that utilize cheminformatics tools, ranging from quantitative structure activity relationship analysis, similarity searching to deriving pharmacophores, and shortlisting datasets to forming combinatorial libraries. Cheminformatics aids in designing reactions and possible synthetic routes, structural elucidation of molecules isolated from various biological, and environmental sources or from reaction pathways.