By Gerald M. Maggiora, Veerabahu Shanmugasundaram (auth.), Jürgen Bajorath (eds.)
In the post-genomic period, the function informatics applied sciences performs in chemical and pharmaceutical learn has develop into more and more vital in information administration and lead-compound identity. In Chemoinformatics: thoughts, tools, and instruments for Drug Discovery, well-recognized pioneers and investigators from different specialist environments survey the main techniques within the box, describe state-of-the-art tools, and supply exemplary pharmaceutical functions. The authors clarify the speculation in the back of the the most important innovations of molecular similarity and variety, describe the hard efforts to take advantage of chemoinformatics techniques to digital and high-throughput screening, and light up the most recent advancements in multidimensional QSAR research. different issues of curiosity comprise using partitioning algorithms and class tools for reading huge compound databases, screening units, and digital screening for energetic molecules; various methods to focus on class-specific library layout; the iteration of novel sessions of molecular descriptors; and Web-based instruments for chemical database entry and administration. additionally provided are various equipment for describing molecular chirality and conformational parameters and for predicting the drug-like personality and simple ADME homes of compounds in keeping with modeling their putative interactions with cytochrome P450 isoforms.
cutting-edge and simple, Chemoinformatics: strategies, equipment, and instruments for Drug Discovery illuminates the conceptual and methodological range of this swiftly evolving box and gives instructive examples of state of the art functions within the drug discovery process.
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Additional resources for Chemoinformatics: Concepts, Methods, and Tools for Drug Discovery
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