Chemometrics Applications and Research QSAR in Medicinal Chemistry

Preface

Overview and Recent Advances in QSAR Studies; Rahul P. Gangwal, Mangesh V. Damre, and Abhay T. Sangamwar

Software and Web Resources for Computer-Aided Molecular Modeling and Drug Discovery; Dharmendra Kumar Yadav, Reeta Rai, Ramendra Pratap, and Harpreet Singh

The Rm2 Metrics for Validation of QSAR/QSPR Models; Kunal Roy and Supratik Kar

Considering the Molecular Conformational Flexibility in QSAR Studies; Javier Garcia, Pablo R. Duchowicz, and Eduardo A. Castro

Practical Aspects of Building, Validation and Application of 3D-Pharmacophore Models; Elumalai Pavadai and Kelly Chibale

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

Synopsis of Chemometric Applications to Model PPAR Agonism; Theodosia Vallianatou, George Lambrinidis, and Anna Tsantili-Kakoulidou

Antimicrobial and Immunosuppressive Activitites of Cyclopeptides as Targets for Medicinal Chemistry; Alicia B. Pomilio, Stella M. Battistaand, and Arturo A. Vitale

On the Use of Quantitative Structure Activity Relationships (QSAR) and Global Reactivity Descriptors to Study the Biological Activities of Polychlorinated Biphenyls (PCBs); Nazmul Islam

Applications of Quantitative Structure-Relative Sweetness Relationships in Food Chemistry; Cristian Rojas, Pablo R. Duchowicz, Reinaldo Pis Diez, and Piercosimo Tripaldi

QSAR Studies of 1, 4-Benzodiazepines as CCKA Antagonist; Sumitra Nain, P. M. Shivakumar, and Sarvesh Paliwal

Docking-Based Scoring Parameters Based QSAR Modeling on a Dataset of Bisphenylbenzimidazole as Non-Nucleoside Reverse Transcriptase Inhibitor; Surendra Kumar and Meena Tiwari

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

QSAR Studies on Dihydrofolate Reductase Enzyme: From Model to Biological Activity; Rajesh Rengarajan, Garima Mathur, Anu Sharma, P. M. Shivakumar, and Sumitra Nain

Index

Biography

Andrew G. Mercader, PhD, studied physical chemistry at the Faculty of Chemistry of La Plata National University (UNLP), Buenos Aires, Argentina, from 1995–2001. Afterwards he joined Shell Argentina to work as the luboil, asphalts and distillation process technologist, as well as the safeguarding and project technologist, from 2001–2006. Dr. Mercader’s PhD work on the development and applications of QSAR/QSPR theory was performed at the Theoretical and Applied Research Institute at La Plata National University (INIFTA) from 2006–2009. After that he obtained a post-doctoral scholarship to work on theoretical-experimental studies of biflavonoids, at IBIMOL (ex PRALIB), Faculty of Pharmacy and Biochemistry, University of Buenos Aires (UBA), from 2009–2012. He is currently a member of the Scientific Researcher Career in the Argentina National Research Council at INIFTA.

Pablo R. Duchowicz, PhD, studied physical chemistry from 1996–2003 at the Faculty of Exact Sciences, Chemistry Department of La Plata National University (UNLP), Buenos Aires, Argentina. His PhD work on "Physicochemical and Biological Applications of the QSPR" was performed at the Research Institute of Theoretical and Applied Physical-Chemistry (INIFTA), located at La Plata, under the supervision of Professors Eduardo A. Castro and Francisco M. Fernández, from 2003–2005. In 2006 he obtained a post-doctoral scholarship to work on "ab initio Direct Kinetics and Molecular Dynamics Studies for Halogenated Germanes and Related Species" at INIFTA, under the supervision of Dr. Carlos J. Cobos and Professor Adela Croce. Since 2007, he has been a member of the Scientific Researcher Career of the National Research Council of Argentina, performing research work at INIFTA.

P. M. Sivakumar, PhD, is a foreign postdoctoral researcher (FPR) at RIKEN, Wako Campus, in Japan. RIKEN is Japan's largest comprehensive research institution renowned for high-quality research in a diverse range of scientific disciplines. He received his PhD from the Department of Biotechnology, Indian Institute of Technology Madras, India. He is a member of the editorial boards of several journals and has published papers in international peer-reviewed journals and professional conferences. His research interests include drug discovery, QSAR, and biomaterials.

"This concisely written and up-to-date book is an asset for QSAR, and it will create great interest among the new entrants into the field. It covers topics from 2D-to 6D-QSAR and allied topics in good details with high clarity. The book deserves high place on the desks of beginners and practicing professionals."
—Vijay Masand, PhD, Department of Chemistry, Vidya Bharati College, Amravati, Maharashtra, India