| Titre : |
Chemoinformatics approaches to virtual screening |
| Type de document : |
texte imprimé |
| Auteurs : |
Alexandre Varnek, Éditeur scientifique ; Alex Tropsha, Éditeur scientifique |
| Editeur : |
Cambridge, UK : Royal society of chemistry |
| Année de publication : |
2008 |
| Importance : |
1 vol. (XVI-338 p.) |
| Présentation : |
ill. |
| Format : |
24 cm |
| ISBN/ISSN/EAN : |
978-0-85404-144-2 |
| Note générale : |
Notes bibliogr. |
| Langues : |
Anglais (eng) |
| Index. décimale : |
542.8 |
| Résumé : |
Virtual screening is commonly associated with methodologies that rely on the explicit knowledge of 3D structure of the target protein to identify potential bioactive compounds. This book is the first monograph to summarize the innovative applications of efficient chemoinformatics approaches towards 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 monograph covers chemoinformatics approaches applicable to virtual screening of very large collections of chemical compounds to identify novel biologically active molecules. The discussed approaches rely on chemoinformatics concepts such as the representation of molecules using multiple descriptors of chemical structures, advanced chemical similarity calculations in multidimensional descriptor spaces, and machine learning and data mining approaches. Ligand-based approaches, which are in the focus of this work, are more computationally efficient compared to structure-based virtual screening. Chemoinformatics: An Approach to Virtual Screening opens with the overview of modern methods of compounds library design, followed by a chapter devoted to molecular similarity analysis. Four sections describe virtual screening based on the using of molecular fragments, 2D pharmacophores and 3D pharmacophores. Application of fuzzy pharmacophores for libraries design is the subject of the next chapter, followed by a chapter dealing with QSAR studies based on local molecular parameters. Probabilistic approaches based on 2D descriptors in the assessment of biological activities are also described with an overview of the modern methods and software for ADME prediction. The final chapter describes the new approach of coding the receptor binding sites and their respective ligands in multidimensional chemical descriptor space which affords an interesting and efficient alternative to traditional docking and screening techniques. The focus on extending the experiences accumulated in traditional areas of chemoinformatics research such as Quantitative Structure Activity Relationships (QSAR) or chemical similarity searching towards virtual screening make the theme of this monograph essential reading for researchers in the area of computer-aided drug discovery. Due to its generic data-analytical focus there will be a growing application of chemoinformatics approaches in multiple areas of chemical and biological research such as synthesis planning, nanotechnology, proteomics, physical and analytical chemistry and chemical genomics. |
| Note de contenu : |
Chapter 1 Fragment Descriptors in SAR/QSAR/QSPR Studies, Molecular Similarity Analysis and in Virtual Screening Igor Baskin and Alexandre Varnek,
Chapter 2 Topological Pharmacophores Dragos Horvath,
Chapter 3 Pharmacophore-based Virtual Screening in Drug Discovery Christian Laggner, Gerhard Wolber, Johannes Kirchmair, Daniela Schuster and Thierry Langer,
Chapter 4 Molecular Similarity Analysis in Virtual Screening Lisa Peltason and Jürgen Bajorath,
Chapter 5 Molecular Field Topology Analysis in Drug Design and Virtual Screening Eugene V. Radchenko, Vladimir A. Palyulin and Nikolay S. Zefirov,
Chapter 6 Probabilistic Approaches in Activity Prediction Dmitry Filimonov and Vladimir Poroikov,
Chapter 7 Fragment-based De Novo Design of Drug-like Molecules Ewgenij Proschak, Yusuf Tanrikulu and Gisbert Schneider,
Chapter 8 Early ADME/T Predictions: Toy or Tool? Igor V. Tetko and Tudor I. Oprea,
Chapter 9 Compound Library Design - Principles and Applications Weifan Zheng and Stephen R. Johnson,
Chapter 10 Integrated Chemo- and Bioinformatics Approaches to Virtual Screening Alexander Tropsha,
Subject Index, 326 |
Chemoinformatics approaches to virtual screening [texte imprimé] / Alexandre Varnek, Éditeur scientifique ; Alex Tropsha, Éditeur scientifique . - Cambridge, UK : Royal society of chemistry, 2008 . - 1 vol. (XVI-338 p.) : ill. ; 24 cm. ISBN : 978-0-85404-144-2 Notes bibliogr. Langues : Anglais ( eng)
| Index. décimale : |
542.8 |
| Résumé : |
Virtual screening is commonly associated with methodologies that rely on the explicit knowledge of 3D structure of the target protein to identify potential bioactive compounds. This book is the first monograph to summarize the innovative applications of efficient chemoinformatics approaches towards 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 monograph covers chemoinformatics approaches applicable to virtual screening of very large collections of chemical compounds to identify novel biologically active molecules. The discussed approaches rely on chemoinformatics concepts such as the representation of molecules using multiple descriptors of chemical structures, advanced chemical similarity calculations in multidimensional descriptor spaces, and machine learning and data mining approaches. Ligand-based approaches, which are in the focus of this work, are more computationally efficient compared to structure-based virtual screening. Chemoinformatics: An Approach to Virtual Screening opens with the overview of modern methods of compounds library design, followed by a chapter devoted to molecular similarity analysis. Four sections describe virtual screening based on the using of molecular fragments, 2D pharmacophores and 3D pharmacophores. Application of fuzzy pharmacophores for libraries design is the subject of the next chapter, followed by a chapter dealing with QSAR studies based on local molecular parameters. Probabilistic approaches based on 2D descriptors in the assessment of biological activities are also described with an overview of the modern methods and software for ADME prediction. The final chapter describes the new approach of coding the receptor binding sites and their respective ligands in multidimensional chemical descriptor space which affords an interesting and efficient alternative to traditional docking and screening techniques. The focus on extending the experiences accumulated in traditional areas of chemoinformatics research such as Quantitative Structure Activity Relationships (QSAR) or chemical similarity searching towards virtual screening make the theme of this monograph essential reading for researchers in the area of computer-aided drug discovery. Due to its generic data-analytical focus there will be a growing application of chemoinformatics approaches in multiple areas of chemical and biological research such as synthesis planning, nanotechnology, proteomics, physical and analytical chemistry and chemical genomics. |
| Note de contenu : |
Chapter 1 Fragment Descriptors in SAR/QSAR/QSPR Studies, Molecular Similarity Analysis and in Virtual Screening Igor Baskin and Alexandre Varnek,
Chapter 2 Topological Pharmacophores Dragos Horvath,
Chapter 3 Pharmacophore-based Virtual Screening in Drug Discovery Christian Laggner, Gerhard Wolber, Johannes Kirchmair, Daniela Schuster and Thierry Langer,
Chapter 4 Molecular Similarity Analysis in Virtual Screening Lisa Peltason and Jürgen Bajorath,
Chapter 5 Molecular Field Topology Analysis in Drug Design and Virtual Screening Eugene V. Radchenko, Vladimir A. Palyulin and Nikolay S. Zefirov,
Chapter 6 Probabilistic Approaches in Activity Prediction Dmitry Filimonov and Vladimir Poroikov,
Chapter 7 Fragment-based De Novo Design of Drug-like Molecules Ewgenij Proschak, Yusuf Tanrikulu and Gisbert Schneider,
Chapter 8 Early ADME/T Predictions: Toy or Tool? Igor V. Tetko and Tudor I. Oprea,
Chapter 9 Compound Library Design - Principles and Applications Weifan Zheng and Stephen R. Johnson,
Chapter 10 Integrated Chemo- and Bioinformatics Approaches to Virtual Screening Alexander Tropsha,
Subject Index, 326 |
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