Indian Institute of Technology Roorkee, India.
The focus of the thematic issue of Current Bioinformatics is to feature the latest advancements in the management and analysis of biological data aiming at contributing to solving some vital biomedical problems.
Several review articles deal with contemporary trends in the fields of drug design and discovery as well as structural bioinformatics.
Research progress in employing both molecular dynamics (Li and Mai) and molecular docking (Azevedo et al.) simulations in drug design and discovery is presented. Experimental and computational results converging to resolving a controversy on the proper binding mode of amantadine, well known inhibitor of the M2 ion channel protein of the influenza A virus, as well as critical implications for the development of novel inhibitors are analyzed by Mitrasinovic. The use of a broad spectrum of bioinformatics tools to shed more light on the structure and function of seven enzymes playing a pivotal role in the shikimate pathway, extensively studied in many pathogenic organisms, is elucidated by Dev et al. Tomar et al. feature a crucial standpoint addressing the question of how bioinformatics can help us understand molecular evolution of different human caspases, molecules of vital importance for the apoptotic context discussed by Chakraborty et al. Jiang et al. illustrate how molecular descriptor information may be geared toward predicting a variety of ligand-orphan nuclear receptor interactions being of substantial importance for discovery of novel drug targets. From a machine learning standpoint, interesting insights into proteolytic cleavage sites are provided by duVerle and Mamitsuka. The question of creating complete proteomic structural databases of whole organisms is addressed by Jayaram and Dhingra.
Current developments and prospects in experimental techniques, sequence analysis, comparative genomics and systems biology are also reviewed and their potential to address some important biomedical issues (reverse vaccinology, fight against infectious diseases, cancer cell therapeutics, etc.) is critically evaluated.
Sharma et al. consider the role of database management in approaching to physiological models from functional genomics via gene ontology. Experimental and computational challenges, arising from array-based to sequence-based ‘omics techniques, are dissected by Lan and Jin. A detailed account of the state-of-the-art resources and methods in the critical areas of reverse vaccinology is given by Kulkarni-Kale et al. Pratap et al. describe the sequence analysis-based strategies that are needed for the fight against an emerging threat of the Crimean-Congo hemorrhagic fever virus to humans. The way in which systems biology may be combined with comparative genomics to explore the malaria parasites Plasmodium is presented by Cai and Wang. An experimental and systems biology framework for cancer cell therapeutics is outlined by Mitrasinovic.
I am very grateful towards my dear colleagues for contributing the impressive review articles on the latest relevant developments in the field. It is my sincere hope the overall effort will provide inspiration to researchers at the interface between life and medical sciences to face new interesting challenges of substantial importance with vigor.