Editorial [Hot Topic: Structure Based Drug Design (Guest Editor: K.V. Radha Kishan)]

Structure based drug design is a phrase heard nowadays quite frequently among people in the pharmaceutical industry as well as in academic circles. The techniques used in structure determination, both X-ray crystallography and NMR methods, saw rapid advancements causing deposition of huge number of structures in the Protein Databank (PDB). Numerous validation methods and deposition of high resolution structures also made the PDB more reliable for drug designing projects. With time, the designing of drugs using protein/enzyme structures is becoming more automated and robust. To cater to the needs of the drug design process many methods have been developed, using different algorithms, different strategies and different scoring functions. Although many reviews have been published in this area, new methods and protocols have been developed which deserve constant reviewing. Therefore, it was felt that a special issue on structure based drug design is required with a different perspective. In recent years the drug design is routinely done by screening a virtual library of drug-like compounds. Since the number of such compounds has increased in huge numbers, virtual screening using docking methods are practiced. In this issue the review by Romano Kroemer addresses the concepts used in receptor-ligand docking and scoring methods, different approaches and algorithms. He also outlined major challenges involved in structure based design and addressed some of these challenges. Narahari Sastry's group has outlined the virtual screening process with a computational perspective. His group described various computational methods and their relative assessment. In their review Prasad Bharatam's group described the efforts made in the design of selective inhibitors for Glycogen synthase kinase-3, a serine/threonine kinase and a potential drug target for cancer, diabetes and Alzheimer's disease. In their review Matthias Wilmanns and his colleagues outlined the key efforts by the German groups involved in the Mycobacterium tuberculosis structural genomics as a consortium. They highlighted some important potential drug targets involved in metabolic pathways from M. tuberculosis proteome. Finally, I have reviewed the challenges posed by drug targets derived with multiple conformations towards docking as well as virtual screening. I would like to emphasize that this special issue was planned to have a variety of articles addressing different topics in structure based drug design. Structure based design has now grown to a wide extent and these are not the only topics considered in a design project. I believe that I am successful in bringing out a collection of useful reviews for the drug design community. I am very much thankful to all the authors who contributed in this issue and patiently addressed the shortcomings raised by various reviewers. I also thank all the anonymous reviewers who were instrumental in bringing out this issue. I take this opportunity to thank Prof. Ben Dunn, who encouraged me to take up this editorial responsibility and helped me at every stage of the editorial process.