Chemoinformatics Approaches to Virtual Screening

Alexandre Varnek

ISBN 10: 0854041443 / ISBN 13: 9780854041442

Published by RSC Publishing Sep 2008, 2008

About this Item

Neuware - Chemoinformatics is broadly a scientific discipline encompassing the design, creation, organization, management, retrieval, analysis, dissemination, visualization and use of chemical information. It is distinct from other computational molecular modeling approaches in that it uses unique representations of chemical structures in the form of multiple chemical descriptors; has its own metrics for defining similarity and diversity of chemical compound libraries; and applies a wide array of statistical, data mining and machine learning techniques to very large collections of chemical compounds in order to establish robust relationships between chemical structure and its physical or biological properties. Chemoinformatics addresses a broad range of problems in chemistry and biology; however, the most commonly known applications of chemoinformatics approaches have been arguably in the area of drug discovery where chemoinformatics tools have played a central role in the analysis and interpretation of structure-property data collected by the means of modern high throughput screening. Early stages in modern drug discovery often involved screening small molecules for their effects on a selected protein target or a model of a biological pathway. In the past fifteen years, innovative technologies that enable rapid synthesis and high throughput screening of large libraries of compounds have been adopted in almost all major pharmaceutical and biotech companies. As a result, there has been a huge increase in the number of compounds available on a routine basis to quickly screen for novel drug candidates against new targets/pathways. In contrast, such technologies have rarely become available to the academic research community, thus limiting its ability to conduct large scale chemical genetics or chemical genomics research. However, the landscape of publicly available experimental data collection methods for chemoinformatics has changed dramatically in very recent years. The term 'virtual screening' is commonly associated with methodologies that rely on the explicit knowledge of three-dimensional structure of the target protein to identify potential bioactive compounds. Traditional docking protocols and scoring functions rely on explicitly defined three dimensional coordinates and standard definitions of atom types of both receptors and ligands. Albeit reasonably accurate in many cases, conventional structure based virtual screening approaches are relatively computationally inefficient, which has precluded them from screening really large compound collections. Significant progress has been achieved over many years of research in developing many structure based virtual screening approaches. This book is the first monograph that summarizes innovative applications of efficient chemoinformatics approaches towards the goal of screening large chemical libraries. The focus on virtual screening expands chemoinformatics beyond its traditional boundaries as a synthetic and data-analytical area of research towards its recognition as a predictive and decision support scientific discipline. The approaches discussed by the contributors to the monograph rely on chemoinformatics concepts such as: -representation of molecules using multiple descriptors of chemical structures -advanced chemical similarity calculations in multidimensional descriptor spaces -the use of advanced machine learning and data mining approaches for building quantitative and predictive structure activity models -the use of chemoinformatics methodologies for the analysis of drug-likeness and property prediction -the emerging trend on combining chemoinformatics and bioinformatics concepts in structure based drug discovery The chapters of the book are organized in a logical flow that a typical chemoinformatics project would follow - from structure representation and comparison to data analysis and model building to applications of structure-property relationship models for hit id.

Seller Inventory # 9780854041442

Bibliographic Details

• Title: Chemoinformatics Approaches to Virtual Screening
• Publisher: RSC Publishing Sep 2008
• Publication Date: 2008
• Language: English
• ISBN 10: 0854041443
• ISBN 13: 9780854041442
• Binding: Buch
• Condition: Neu
• Dimensions: 236W x 157H x 25D millimeters 236 millimeters width by 157 millimeters height by 25 millimeters depth
• Weight: 680 grams

About this title

Synopsis

Focuses on chemoinformatics approaches applicable to virtual screening of very large available collections of chemical compounds to identify novel biologically active molecules.

About the Author

Alexandre Varnek is Professor in Theoretical Chemistry at the Louis Pasteur University (ULP) France, and Head of the Laboratory of Chemoinformatics, Director of Master Courses on Chemoinformatics at the Faculty of Chemistry, ULP. He has 30 years experience in the fields of molecular modelling and chemoinformatics and more than 80 publications including a monograph. His current research projects include the development of new approaches and software tools for in silico design of new compounds. Alexander Tropsha is Head of the Laboratory for Molecular Modeling, School of Pharmacy at the University of North Carolina, Chapel Hill, USA as well as Professor and Chair, Division of Medicinal Chemistry and Natural Products at the School of Pharmacy. His research interests include Computer-Aided Drug Design, Chemoinformatics, and Structural Bioinformatics. He has authored or co-authored over 110 peer-reviewed research papers and book chapters.