Multi-Target Drug Design Using Chem-Bioinformatic Approaches

1. Front Matter

   Pages i-xvi

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2. Chem-Bioinformatic Tools

   1. Front Matter

      Pages 1-1

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   2. Cheminformatics Approaches to Study Drug Polypharmacology

      • J. Jesús Naveja, Fernanda I. Saldívar-González, Norberto Sánchez-Cruz, José L. Medina-Franco

      Pages 3-25

   3. Computational Predictions for Multi-Target Drug Design

      • Neelima Gupta, Prateek Pandya, Seema Verma

      Pages 27-50

   4. Computational Multi-Target Drug Design

      • Azizeh Abdolmaleki, Fereshteh Shiri, Jahan B. Ghasemi

      Pages 51-90

3. Computational Multi-Target Drug Design: Literature Reviews

   1. Front Matter

      Pages 91-91

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   2. Multitarget Drug Design for Neurodegenerative Diseases

      • Marco Catto, Daniela Trisciuzzi, Domenico Alberga, Giuseppe Felice Mangiatordi, Orazio Nicolotti

      Pages 93-105

   3. Molecular Docking Studies in Multitarget Antitubercular Drug Discovery

      • Jéssika de Oliveira Viana, Marcus T. Scotti, Luciana Scotti

      Pages 107-154

   4. Advanced Chemometric Modeling Approaches for the Design of Multitarget Drugs Against Neurodegenerative Diseases

      • Amit Kumar Halder, Ana S. Moura, M. Natália D. S. Cordeiro

      Pages 155-186

   5. Computational Studies on Natural Products for the Development of Multi-target Drugs

      • Veronika Temml, Daniela Schuster

      Pages 187-201

   6. Computational Design of Multitarget Drugs Against Alzheimer’s Disease

      • Sotirios Katsamakas, Dimitra Hadjipavlou-Litina

      Pages 203-253

   7. Design of Multi-target Directed Ligands as a Modern Approach for the Development of Innovative Drug Candidates for Alzheimer’s Disease

      • Cindy Juliet Cristancho Ortiz, Matheus de Freitas Silva, Vanessa Silva Gontijo, Flávia Pereira Dias Viegas, Kris Simone Tranches Dias, Claudio Viegas Jr.

      Pages 255-351

4. Case Studies

   1. Front Matter

      Pages 353-353

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   2. Virtual Screening for Dual Hsp90/B-Raf Inhibitors

      • Andrew Anighoro, Luca Pinzi, Giulio Rastelli, Jürgen Bajorath

      Pages 355-365

   3. Strategies for Multi-Target Directed Ligands: Application in Alzheimer’s Disease (AD) Therapeutics

      • Sucharita Das, Soumalee Basu

      Pages 367-383

   4. Computational Design of Multi-target Kinase Inhibitors

      • Sinoy Sugunan, Rajanikant G. K.

      Pages 385-394

   5. Proteochemometrics for the Prediction of Peptide Binding to Multiple HLA Class II Proteins

      • Ivan Dimitrov, Ventsislav Yordanov, Darren R. Flower, Irini Doytchinova

      Pages 395-404

   6. Linked Open Data: Ligand-Transporter Interaction Profiling and Beyond

      • Stefanie Kickinger, Eva Hellsberg, Sankalp Jain, Gerhard F. Ecker

      Pages 405-417

   7. Design of Novel Dual-Target Hits Against Malaria and Tuberculosis Using Computational Docking

      • Manoj Kumar, Anuj Sharma

      Pages 419-442

   8. Computational Design of Multi-Target Drugs Against Breast Cancer

      • Shubhandra Tripathi, Gaurava Srivastava, Ashok Sharma

      Pages 443-458

This detailed book showcases recent advances in computational design of multi-target drug candidates involving various ligand and structure-based strategies. Different chem-bioinformatic modeling strategies that can be applied for design of multi-target drugs as well as important databases and web servers in connection with multi-target drug design are also featured in this collection. Written for the Methods in Pharmacology and Toxicology series, chapters include the kind of key implementation advice that will aid researchers greatly in their laboratory pursuits. 

Authoritative and practical, Multi-Target Drug Design Using Chem-Bioinformatic Approaches seeks to aid all scientists working in the field of drug discovery research.

• Cheminformatics
• Polypharmacology
• Computational modeling
• Drug discovery
• Multiple protein targets
• Rational drug design
• Pharmacophore modeling
• Chemometrics

• Department of Pharmaceutical Technology, Jadavpur University, Kolkata, India

  Kunal Roy

Dr. Kunal Roy is a Professor in the Department of Pharmaceutical Technology, Jadavpur University, Kolkata, India. He has been a recipient of Commonwealth Academic Staff Fellowship (University of Manchester, 2007) and Marie Curie International Incoming Fellowship (University of Manchester, 2013). The field of his research interest is QSAR and Molecular Modeling with application in Drug Design and Ecotoxicological Modeling. Dr. Roy has published more than 280 research articles in refereed journals (current SCOPUS h index 37). He has also coauthored two QSAR-related books, edited three QSAR books and published ten book chapters. Dr. Roy serves in different capacities in the Editorial Boards of several International Journals.

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