Structure/Ligand-based Drug Design and Structure Bioinformatics

Drug discovery and development is a very expensive
and time-consuming process. To improve the
efficiency of the pipeline, Computer-Aided Drug
Design (CADD) has become increasingly important over
the years. CADD represents an interplay paradigm
between in-depth in silico studies and the follow-up
wet-lab validations. However we have not achieved
true synergy among various computational
subdisciplines, such as cheminformatics and
bioinformatics. This book, therefore, focuses on the
design, development and applications of novel
approaches for CADD and protein structure
bioinformatics. These approaches were developed in
the areas of both ligand-based and structure-based
drug design. In addition, Simplicial Neighborhood
Analysis of Protein Packing (SNAPP) has been
employed for the analysis of protein flexibility.
This has resulted in powerful and cutting-edge
computational tools for the rational drug design and
the prediction of unintuitive consequences of
targeted therapeutics. The work should help shed
some light on this exciting field, and should be
especially useful to professionals in computational
drug discovery and other biomedical research-related
areas.

Autorentext

Shuxing Zhang, Ph.D.: Studied Computational Drug Discovery and Medicinal Chemistry at the University of North Carolina at Chapel Hill. Currently Assistant Professor in the Department of Experimental Therapeutics and Director of Molecular Modeling Core Facility at M.D. Anderson Cancer Center, Houston, USA.

Klappentext

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.