By H. Peter Nestler (auth.), Edgar Jacoby (eds.)
The institution, research, prediction, and enlargement of a finished ligand-target Structure-Activity dating (SAR) within the post-genomic period provides a key learn problem for this century. In Chemogenomics: tools and Applications, specialists from academia and discover state-of-the-art in vitro and in silico methods to be had this present day and description the correct elements of chemistry, biology, and molecular informatics that are the cornerstones of chemogenomics, hence combining introductory recommendations with distinctive equipment and protocols. overlaying issues equivalent to objective family-oriented compound library layout, drug discovery focusing on the purinome and co-factor binding websites, in addition to the pocketome engine and molecular interplay box ways, the e-book emphasizes systemization as a bonus to furthering the tough technology of drug discovery. As a quantity within the hugely winning Methods in Molecular Biology™ sequence layout, this paintings offers the type of distinct description and implementation recommendation that's an important for purchasing optimum results.
Authoritative and functional, Chemogenomics: tools and Applications provides content material so that it will be of large worth to these striving for the invention of recent and higher cures for diseases.
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Additional info for Chemogenomics: Methods and Applications
3. 3. Therefore, the developed in silico model can be reasonably regarded as a predictive system for chemogenomicsbased compound library design. 5. Conclusion At the present drug discovery technologies are undergoing radical changes due to both amazing progress in the genomic research and massive advent of combinatorial synthesis and high-throughput biological screening. Among these approaches, chemogenomics, as an alternative route to innovative drug discovery, provides novel insights into receptor–ligand interaction and molecular recognition by the analysis of large biological activity datasets.
2005) The role of chemokines and their receptors in tumor progression and invasion: Potential new targets of biological therapy. Curr. Cancer Ther. Rev. 1, 81–92. 36. Pérez-Nueno, V. , Ritchie, D. , Borrell, J. , and Teixidó, J. (2008) Comparison of ligand-based and receptor-based virtual screening of HIV entry inhibitors for the CXCR4 and CCR5 receptors using 3D ligand shape matching and ligand-receptor docking. J. Chem. Inf. Model. 48, 509–533. 37. Spencer, E. H. (2005) Development of a Structure Prediction Method for G-Protein Coupled Receptors, Thesis.
Descriptor Calculation and Mapping Just after the import stage was finished, the previously saved neural model was loaded and the appropriate descriptors were automatically calculated. After the descriptor calculation procedure was completed, the location of the tested structures was determined using the Kohonen algorithm. The corresponding maps are shown in Fig. 6a–c. Fig. 6. Distribution of the tested compounds (dotted line) within the Kohonen map: (a) the overlap with G-protein-coupled receptors (GPCR) agonists/antagonists area; (b) the overlap with chemokine receptor antagonist areas; (c) the selection of compounds which can be regarded as potential agents acting against CXCR4 chemokine receptor (shaded area).