Description
Book SynopsisThis 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.
Table of ContentsForeword. Chemogenomics Approaches for the Quantitative Comparison of Biological Targets. Considerations on the Drug-like Chemical Space. Chemogenomic Protein-Family Methods in Drug Discovery: Profile-QSAR and Kinase-Kernel. Virtual Screening and Target Fishing for Natural Products Using 3D Pharmacophores. Computational Analysis of Ligand Binding Pockets. Binding Site Similarity Search to Identify Novel Target-Ligand Complexes. ChemProt: A Disease Chemical Biology Database. Scientific Requirements for the Next Generation Semantic Web-based Chemogenomics and Systems Chemical Biology Molecular Information System OPS. Index.
