Overview
- Editors:
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Flavio Ballante
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Department of Cell and Molecular Biology, Uppsala University, Uppsala, Sweden
- Includes cutting-edge techniques
- Provides step-by-step detail essential for reproducible results
- Contains key implementation advice from the experts
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Table of contents (18 protocols)
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Chemical Space
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- Francesca Grisoni, Gisbert Schneider
Pages 11-35
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Hit Identification and Hit-to-Lead Optimization
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- Juan Pablo Arcon, Adrián G. Turjanski, Marcelo A. Martí, Stefano Forli
Pages 39-72
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- Andrea Scarpino, György G. Ferenczy, György M. Keserű
Pages 73-88
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- Aggeliki Syriopoulou, Ioannis Markopoulos, Andreas G. Tzakos, Thomas Mavromoustakos
Pages 89-104
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- Jana Hozzová, Ondřej Vávra, David Bednář, Jiří Filipovič
Pages 105-124
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- Pekka A. Postila, Sami T. Kurkinen, Olli T. Pentikäinen
Pages 125-140
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- Olli T. Pentikäinen, Pekka A. Postila
Pages 141-154
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- Dusan Ruzic, Nemanja Djokovic, Katarina Nikolic
Pages 155-170
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- Gaurav K. Ganotra, Ariane Nunes-Alves, Rebecca C. Wade
Pages 171-186
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- Gert-Jan Bekker, Narutoshi Kamiya
Pages 187-202
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- Willem Jespers, Johan Åqvist, Hugo Gutiérrez-de-Terán
Pages 203-226
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- David Schaller, Szymon Pach, Marcel Bermudez, Gerhard Wolber
Pages 227-238
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- Yunhui Ge, Vincent A. Voelz
Pages 239-259
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Drug Repurposing, Polypharmacology, and Target Identification
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Front Matter
Pages 261-261
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- Giosuè Costa, Anna Artese, Francesco Ortuso, Stefano Alcaro
Pages 263-277
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- Xiaoyu Qing, Shiwei Wang, Yaxia Yuan, Jianfeng Pei, Luhua Lai
Pages 279-298
About this book
This detailed book collects modern and established computer-based methods aimed at addressing the drug discovery challenge from disparate perspectives by exploiting information on ligand-protein recognition. Beginning with methods that allow for the exploration of specific areas of chemical space and the designing of virtual libraries, the volume continues with sections on methods based on docking, quantitative models, and molecular dynamics simulations, which are employed for ligand discovery or development, as well as methods exploiting an ensemble of protein structures for the identification of potential protein targets. Written for the highly successful Methods in Molecular Biology series, chapters include introductions to their respective topics, lists of the necessary materials, step-by-step, readily reproducible laboratory protocols, and tips on troubleshooting and avoiding known pitfalls.
Authoritative and cutting-edge, Protein-Ligand Interactions and Drug Design provides detailed practical procedures of solid computer-aided drug design methodologies employed to rationalize and optimize protein-ligand interactions, for experienced researchers and novices alike.
Editors and Affiliations
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Department of Cell and Molecular Biology, Uppsala University, Uppsala, Sweden
Flavio Ballante
About the editor
Flavio Ballante is a researcher in the Department of Cell and Molecular Biology at Uppsala University (Sweden). He graduated in Medicinal Chemistry from Sapienza University in Rome (Italy) where he also obtained a Ph.D. in Pharmaceutical Sciences. During his academic career, he conducted research in France (University of Lorraine, Metz), the USA (Washington University School of Medicine in St. Louis, MO), and Sweden (Uppsala University, Uppsala), working on computer-aided drug design, chemistry, and biology experiments. His primary research goals are directed toward understanding the basis for molecular recognition at the atomic level, and his scientific activity is mainly focused on the design, development, and application of computational methods for ligand discovery.