In silico models for drug discovery

著者

    • Kortagere, Sandhya

書誌事項

In silico models for drug discovery

edited by Sandhya Kortagere

（Methods in molecular biology / John M. Walker, series editor, 993）（Springer protocols）

Humana Press, c2013

  • : [hardcover]

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注記

Includes bibliographical references and index

内容説明・目次

内容説明

Infectious diseases caused by viruses, parasites, bacteria, and fungi are the number one cause of death worldwide. Although new technologies have improved diagnosis of infectious diseases, the efficacy of all known current anti-infective agents is threatened by the spread of drug-resistant forms of the pathogens. Hence, there remains an urgent need to develop anti-infective agents that target drug-resistant pathogens. In Silico Models for Drug Discovery presents a comprehensive look at the role in silico models play in understanding infectious diseases and in developing novel therapeutics to treat them. Written by leading experts in the field, chapters cover topics such as techniques to derive novel antimicrobial targets, methods of interpreting polypharmacology-based drug target networks, and molecular dynamics techniques used to compute binding energies of drugs to their target proteins, to name a few. Written in the successful Methods in Molecular Biology (TM) series or in review article format, chapters include introductions to their respective topics, lists of the necessary materials and reagents, step-by-step, readily reproducible protocols, and notes on troubleshooting and avoiding known pitfalls. Authoritative and easily accessible, In Silico Models for Drug Discovery seeks to serve both professionals and novices involved in the study and treatment of infectious diseases.

目次

1. Virtual Screening in Drug Design Markus Lill 2. In Silico Systems Biology Approaches for the Identification of Antimicrobial Targets Malabika Sarker, Carolyn Talcott, and Amit K. Galande 3. Genome Comparisons as a Tool for Antimicrobial Target Discovery Hong Sun, Hai-Feng Chen, and Runsheng Chen 4. In Silico Models for Drug Resistance Segun Fatumo, Marion Adebiyi, and Ezekiel Adebiyi 5. An In Silico Model for Interpreting Polypharmacological Relationships in Drug-Target Networks Ichigaku Takigawa, Koji Tsuda, and Hiroshi Mamitsuka 6. On Exploring Structure-Activity Relationships Rajarshi Guha 7. Molecular Dynamics Simulations in Drug Design John E. Kerrigan 8. Databases and In Silico Tools for Vaccine Design Yongqun He and Zuoshuang Xiang 9. In Silico Models for B-Cell Epitope Recognition and Signaling Hifzur Rahman Ansari and Gajendra P.S. Raghava 10. The Collaborative Drug Discovery (CDD) Database Sean Ekins and Barry A. Bunin 11. Recognition of Nontrivial Remote Homology Relationships Involving Proteins of Helicobacter pylori: Implications for Function Recognition Nidhi Tyagi and Narayanaswamy Srinivasan 12. Identification of Novel Anthrax Toxin Countermeasures Using In Silico Methods Ting-Lan Chiu, Kimberly M. Maize, and Elizabeth A. Amin 13. Rational Design of HIV-1 Entry Inhibitors Asim K. Debnath 14. Malarial Kinases: Novel Targets for In Silico Approaches to Drug Discovery Kristen M. Bullard, Robert Kirk DeLisle, and Susan M. Keenan 15. Designing Novel Inhibitors of Trypanosoma brucei OEzlem Demir and Rommie E. Amaro 16. Computational Models for Tuberculosis Drug Discovery Sean Ekins and Joel S. Freundlich Rajarshi Guha 7. Molecular Dynamics Simulations in Drug Design John E. Kerrigan 8. Databases and In Silico Tools for Vaccine Design Yongqun He and Zuoshuang Xiang 9. In Silico Models for B-Cell Epitope Recognition and Signaling Hifzur Rahman Ansari and Gajendra P.S. Raghava 10. The Collaborative Drug Discovery (CDD) Database Sean Ekins and Barry A. Bunin 11. Recognition of Nontrivial Remote Homology Relationships Involving Proteins of Helicobacter pylori: Implications for Function Recognition Nidhi Tyagi and Narayanaswamy Srinivasan 12. Identification of Novel Anthrax Toxin Countermeasures Using In Silico Methods Ting-Lan Chiu, Kimberly M. Maize, and Elizabeth A. Amin 13. Rational Design of HIV-1 Entry Inhibitors Asim K. Debnath 14. Malarial Kinases: Novel Targets for In Silico Approaches to Drug Discovery Kristen M. Bullard, Robert Kirk DeLisle, and Susan M. Keenan 15. Designing Novel Inhibitors of Trypanosoma brucei OEzlem Demir and Rommie E. Amaro 16. Computational Models for Tuberculosis Drug Discovery Sean Ekins and Joel S. Freundlich

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