Computational Drug Discovery and Design
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Beschreibung
Due to the rapid and steady growth of available low-cost computer power, the use of computers for discovering and designing new drugs is becoming a central topic in modern molecular biology and medicinal chemistry. In Computational Drug Discovery and Design: Methods and Protocols expert researchers in the field provide key techniques to investigate biomedical applications for drug developments based on computational chemistry. These include methods and techniques from binding sites prediction to the accurate inclusion of solvent and entropic effects, from high-throughput screening of large compound databases to the expanding area of protein-protein inhibition, toward quantitative free-energy approaches in ensemble-based drug design using distributed computing. Written in the highly successful Methods in Molecular Biology™ series format, chapters include introductions to their respective topics, reference to software and open source analysis tools, step-by-step, readily reproducible computational protocols, and key tips on troubleshooting and avoiding known pitfalls.
Thorough and intuitive, Computational Drug Discovery and Design: Methods and Protocols aids scientists in the continuing study of state-of-the-art concepts and computer-based methodologies.
Due to the rapid and steady growth of available low-cost computer power, the use of computers for discovering and designing new drugs is becoming a central topic in modern molecular biology and medicinal chemistry. In Computational Drug Discovery and Design: Methods and Protocols expert researchers in the field provide key techniques to investigate biomedical applications for drug developments based on computational chemistry. These include methods and techniques from binding sites prediction to the accurate inclusion of solvent and entropic effects, from high-throughput screening of large compound databases to the expanding area of protein-protein inhibition, toward quantitative free-energy approaches in ensemble-based drug design using distributed computing. Written in the highly successful Methods in Molecular Biology™ series format, chapters include introductions to their respective topics, reference to software and open source analysis tools, step-by-step, readily reproducible computational protocols, and key tips on troubleshooting and avoiding known pitfalls.
Thorough and intuitive, Computational Drug Discovery and Design: Methods and Protocols aids scientists in the continuing study of state-of-the-art concepts and computer-based methodologies.
Manual for state-of-the-art concepts and methodologies, as well as an advanced, specialized tool to design novel and orignial research for public health Provides step-by-step detail essential for reproducible results Contains key notes and implementaion advice from the experts
Autor*in
Riccardo Baron
Themen in »Computational Drug Discovery and Design«
Computational Drug Design Computational Drug Discovery accurate inclusion of solvent binding sites prediction entropic effects medicinal chemistry molecular biology molecular dynamics simulation physics-based methodologies receptor-drug recognition
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From the reviews:
“Given that computational drug design is a rapidly expanding area of research, this book fills a niche that makes it useful for both novices and the more experienced in the field. … this is a practical manual, refitted with many protocols and examples, of how to employ the new techniques being developed by experts in the expanding field of computational drug discovery.” (Jed N. Lampe, Doody’s Book Reviews, July, 2012)()