Chemometrics Applications and Research. QSAR in Medicinal Chemistry

MERCADER, A. G.; DUCHOWICZ, P. R.; SIVAKUMAR, P. M.

CRC Press-Taylor&Francis Group

Año: 2016 p. 458

978-1-77188-113-5

This important new book provides innovative material in the scientifically important field of QSAR in medicinal chemistry. It presents peer-reviewed chapters and survey articles on new applied research and development. QSAR is a growing field: because available computing power is continuously increasing, QSAR?s potential is enormous, limited only by the quantity and quality of the available experimental input, which are also continuously improving. The number of possible structures for the design of new organic compounds is difficult to imagine, and QSAR helps to predict their activities even before synthesis. The book provides a wealth of valuable information and presents an overview of recent developments in QSAR methodologies along with a brief history of QSAR covers the available web resources reviews the rm2 as a more stringent measure for the assessment of model predictivity compared to traditional validation metrics, being specifically important since validation is a crucial step in any QSAR study presents linear model improvement techniques that take into account the conformation flexibility of the modeled molecules summarizes the building processes of four different pharmacophore models: common-feature; 3D-QSAR; protein- and protein-ligand complexes shows the role of different conceptual density functional theory based chemical reactivity descriptors, such as hardness, electrophilicity, net electrophilicity, and philicity in the design of different QSAR/QSPR/QSTR models reviews the use of chemometrics in PPAR research highlighting its substantial contribution in identifying essential structural characteristics and understanding the mechanism of action presents the structures and QSARs of antimicrobial and immunosuppressive cyclopeptides; discussing the balance of antimicrobial and haemolytic activities for designing new antimicrobial cyclic peptides shows the relationship between DFT global descriptors and experimental toxicity of a selected group of polychlorinated biphenyls; exploring the efficacy of three DFT descriptors reviews the applications of Quantitative Structure-Relative Sweetness Relationships (QSRSR), showing that the last decade was marked by an increase in the number of studies regarding QSAR applications for both understanding the sweetness mechanism and synthesizing novel sweetener compounds for the food additive industry and much more This wide coverage makes this book an excellent reference for those in chemistry, pharmacology, and medicine as well as for research centers, governmental organizations, pharmaceutical companies, and health and environmental control organizations. CONTENTS: Preface Chapter 1. Overview and Recent Advances in QSAR Studies Rahul P. Gangwal, Mangesh V. Damre, and Abhay T. Sangamwar Chapter 2. Software and Web Resources for Computer-Aided Molecular Modeling and Drug Discovery Dharmendra Kumar Yadav, Reeta Rai, Ramendra Pratap, and Harpreet Singh Chapter 3. The Rm2 Metrics for Validation of QSAR/QSPR Models Kunal Roy and Supratik Kar Chapter 4. Considering the Molecular Conformational Flexibility in QSAR Studies Javier Garcia, Pablo R. Duchowicz, and Eduardo A. Castro Chapter 5. Practical Aspects of Building, Validation and Application of 3D-Pharmacophore Models Elumalai Pavadai and Kelly Chibale Chapter 6. Application of Conceptual Density Functional Theory in Developing QSAR Models and Their Usefulness in the Prediction of Biological Activity and Toxicity of Molecules Sudip Pan, Ashutosh Gupta, Debesh R. Roy, Rajesh K. Sharma, Venkatesan Subramanian, Analava Mitra, and Pratim K. Chattaraj Chapter 7. Synopsis of Chemometric Applications to Model PPAR Agonism Theodosia Vallianatou, George Lambrinidis, and Anna Tsantili-Kakoulidou Chapter 8. Antimicrobial and Immunosuppressive Activitities of Cyclopeptides as Targets for Medicinal Chemistry Alicia B. Pomilio, Stella M. Battistaand, and Arturo A. Vitale Chapter 9. On the Use of Quantitative Structure Activity Relationships (QSAR) and Global Reactivity Descriptors to Study the Biological Activities of Polychlorinated Biphenyls (PCBs) Nazmul Islam Chapter 10. Applications of Quantitative Structure-Relative Sweetness Relationships in Food Chemistry Cristian Rojas, Pablo R. Duchowicz, Reinaldo Pis Diez, and Piercosimo Tripaldi Chapter 11. QSAR Studies of 1, 4-Benzodiazepines as CCKA Antagonist Sumitra Nain, P. M. Shivakumar, and Sarvesh Paliwal Chapter 12. Docking-Based Scoring Parameters Based QSAR Modeling on a Dataset of Bisphenylbenzimidazole as Non-Nucleoside Reverse Transcriptase Inhibitor Surendra Kumar and Meena Tiwari Chapter 13. Potential Anti-Inflammatory and Anti-Proliferative Agents.-1h-Isochromen-1-ones and Their Thio Analogues and Their QSAR Studies F. Nawaz Khan, Ponnurengam Malliappan Sivakumar, Mukesh Doble, P. Manivel, and Euh Duck Jeong Chapter 14. QSAR Studies on Dihydrofolate Reductase Enzyme: From Model to Biological Activity Rajesh Rengarajan, Garima Mathur, Anu Sharma, P. M. Shivakumar, and Sumitra Nain Index