This book focuses on applications of compound library design and virtual screening to expand the bioactive chemical space, to target hopping of chemotypes to identify synergies within related drug discovery projects or to repurpose known drugs, to propose mechanism of action of compounds, or to identify off-target effects by cross-reactivity analysis. Both ligand-based and structure-based in silico approaches, as reviewed in this book, play important roles for all these applications. Computational chemogenomics is expected to increase the quality and productivity of drug discovery and lead to the discovery of new medicines.
Foreword Chemogenomics Approaches for the Quantitative Comparison of Biological Targets . Herbert Koeppen and Michael Bieler Considerations on the Drug-like Chemical Space. Jean-Louis Reymond, Lars Ruddigkeit and Mahendra Awale Chemogenomic Protein-Family Methods in Drug Discovery: Profile-QSAR and Kinase-Kernel. Prasenjit Mukherjee and Eric Martin Virtual Screening and Target Fishing for Natural Products Using 3D Pharmacophores. Gerhard Wolber and Judith M. Rollinger Computational Analysis of Ligand Binding Pockets. Felix Reisen, Gisbert Schneider Binding Site Similarity Search to Identify Novel Target-Ligand Complexes. Didier Rognan ChemProt: A Disease Chemical Biology Database. Olivier Taboureau and Tudor I. Oprea Scientific Requirements for the Next Generation Semantic Web-based Chemogenomics and Systems Chemical Biology Molecular Information System OPS. Edgar Jacoby, Kamal Azzaoui, Stefan Senger,Emiliano Cuadrado Rodriguez, Mabel Loza, Antony J. Williams,Victor de la Torre, Jordi Mestres, Olivier Taboureau, Matthias Rarey, Christine Chichester, Niklas Blomberg, Lee Harland, Barbara Zdrazil, Marta Pinto, Gerhard Ecker Index