Chemometrics Applications and Research

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.

Preface. Overview and Recent Advances in QSAR Studies. Software and Web Resources for Computer-Aided Molecular Modeling and Drug Discovery. The Rm2 Metrics for Validation of QSAR/QSPR Models. Considering the Molecular Conformational Flexibility in QSAR Studies. Practical Aspects of Building, Validation and Application of 3D-Pharmacophore Models. Application of Conceptual Density Functional Theory in Developing QSAR Models and Their Usefulness in the Prediction of Biological Activity and Toxicity of Molecules. Synopsis of Chemometric Applications to Model PPAR Agonism. Antimicrobial and Immunosuppressive Activitites of Cyclopeptides as Targets for Medicinal Chemistry. On the Use of Quantitative Structure Activity Relationships (QSAR) and Global Reactivity Descriptors to Study the Biological Activities of Polychlorinated Biphenyls (PCBs). Applications of Quantitative Structure-Relative Sweetness Relationships in Food Chemistry. QSAR Studies of 1, 4-Benzodiazepines as CCKA Antagonist. Docking-Based Scoring Parameters Based QSAR Modeling on a Dataset of Bisphenylbenzimidazole as Non-Nucleoside Reverse Transcriptase Inhibitor. Potential Anti-Inflammatory and Anti-Proliferative Agents.-1h-Isochromen-1-Ones and Their Thio Analogues and Their QSAR Studies. QSAR Studies on Dihydrofolate Reductase Enzyme: From Model to Biological Activity. Index.