Chemoinformatics and structural bioinformatics in OCaml

Graph applications in chemoinformatics and structural bioinformatics

The focus of this chapter will be the uses of graph theory in chemoinformatics and in structural bioinformatics. There is a long history of chemical graph theory dating back to the 1860’s and Kekule’s structural theory. It is natural to regard the atoms of a molecule as nodes and the bonds as edges (2D representations) of a labeled graph (a molecular graph). This chapter will concentrate on the...

Unifying Bioinformatics and Chemoinformatics for Drug Design

Until relatively recently, the field of drug design and development was disconnected from advances in computing and informatics. Without even considering the concept of computing, previous generations of scientists and clinicians had great motivation to examine the symptoms of ill or injured patients, infer from sufficient observation data about the causes of their symptoms, and search for chem...

Biochemoinformatics : Integrating Bioinformatics and Chemoinformatics for Drug Discovery and Development

A unique characteristic of the post-genome drug discovery and development process is the accessibility of a wide range of highly parallel and high-throughput experimental tools that are generating huge amounts of diverse data, including sequence data, chemical structure information, biological activity patterns and global expression profiles in mRNA, protein and other molecular levels. Integrat...

Bioinformatics III: Structural Bioinformatics and Genome Analysis

Bioinformatics in structural genomics.