Structural e-bioinformatics and drug design†

† Presented at CMTPI 2005: Computational Methods in Toxicology and Pharmacology integrating Internet Resources (Shanghai, China, October 29–November 1, 2005).

Abstract

Nowadays the in silico scenario for drug design is totally dependent on structural biology and structural bioinformatics. A myriad of free bioinformatics applications and services have been posted on the web. This mini-review mentions web sites that are useful in structure-based drug design. The information is given in a logical manner, following the drug design process i.e. characterization of a protein target, modelling the protein using sequence homology, optimization of the protein structure and finally docking of small ligands into the active site.

† Presented at CMTPI 2005: Computational Methods in Toxicology and Pharmacology integrating Internet Resources (Shanghai, China, October 29–November 1, 2005).

Keywords:

• Internet
• Bioinformatics
• Database searching
• Sequence homology
• Docking
• Drug design

Notes

† Presented at CMTPI 2005: Computational Methods in Toxicology and Pharmacology integrating Internet Resources (Shanghai, China, October 29–November 1, 2005).

* There is some confusion about the meaning of “open source”. At the beginning of software development, most scientific software source code was free and open with a minimum of formalities. These days, it appears that carefully drawn legal documents are necessary to protect free access to the source code of scientific software.