Part I: Chem-Bioinformatic Tools
1. Cheminformatics Approaches to Study Drug Polypharmacology
J. Jesús Naveja, Fernanda I. Saldívar-González, Norberto Sánchez-Cruz, and José L. Medina-Franco
2. Computational Predictions for Multi-Target Drug Design
Neelima Gupta, Prateek Pandya, and Seema Verma
3. Computational Multi-Target Drug Design
Azizeh Abdolmaleki, Fereshteh Shiri, and Jahan Ghasemi
Part II: Computational Multi-Target Drug Design: Literature Reviews
4. Multi-Target Drug Design for Neurodegenerative Diseases
Marco Catto, Daniela Trisciuzzi, Domenico Alberga, Giuseppe Felice Mangiatordi, and Orazio Nicolotti
5. Molecular Docking Studies in Multi-Target Antitubercular Drug Discovery
Jéssika de Oliveira Viana, Marcus T. Scotti, and Luciana Scotti
6. Advanced Chemometric Modeling Approaches for the Design of Multi-Target Drugs against Neurodegenerative Diseases
Amit Kumar Halder, Ana S. Moura, and M. Natália Dias Soeiro Cordeiro
7. Computational Studies on Natural Products for the Development of Multi-Target Drugs
Veronika Temml and Daniela Schuster
8. Computational Design of Multi-Target Drugs against Alzheimer's Disease
Sotirios Katsamakas and Dimitra Hadjipavlou-Litina
9. 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, and Claudio Viegas Jr.
Part III: Case Studies
10. Virtual Screening for Dual Hsp90/B-Raf Inhibitors
Andrew Anighoro, Luca Pinzi, Giulio Rastelli, and Jürgen Bajorath
11. Strategies for Multi-Target Directed Ligands: Application in Alzheimer's Disease (AD) Therapeutics
Sucharita Das and Soumalee Basu
12. Computational Design of Multi-Target Kinase Inhibitors
Sinoy Sugunan and Rajanikant G.K.
13. Proteochemometrics for the Prediction of Peptide Binding to Multiple HLA Class II Proteins
Ivan Dimitrov, Ventsislav Yordanov, Darren R. Flower, and Irini Doytchinova
14. Linked Open Data: Ligand-Transporter Interaction Profiling and Beyond
Stefanie Kickinger, Eva Hellsberg, Sankalp Jain, and Gerhard F. Ecker
15. Design of Novel Dual Target Hits against Malaria and Tuberculosis Using Computational Docking
About the Author: 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.
