Structure/Ligand-based Drug Design and Structure Bioinformatics

Drug discovery and development is a very expensiveand time-consuming process. To improve the efficiency of the pipeline Computer-Aided DrugDesign (CADD) has become increasingly important overthe years. CADD represents an interplay paradigmbetween in-depth in silico studies and the follow-upwet-lab validations. However we have not achievedtrue synergy among various computationalsubdisciplines such as cheminformatics andbioinformatics. This book therefore focuses on thedesign development and applications of novelapproaches for CADD and protein structurebioinformatics. These approaches were developed inthe areas of both ligand-based and structure-baseddrug design. In addition Simplicial NeighborhoodAnalysis of Protein Packing (SNAPP) has beenemployed for the analysis of protein flexibility.This has resulted in powerful and cutting-edgecomputational tools for the rational drug design andthe prediction of unintuitive consequences oftargeted therapeutics. The work should help shedsome light on this exciting field and should beespecially useful to professionals in computationaldrug discovery and other biomedical research-related areas.