Chemoinformatics: Theory, Practice, & Products - download pdf or read online

By Barry A. Bunin, Brian Siesel, Guillermo Morales, Jürgen Bajorath

ISBN-10: 1402050003

ISBN-13: 9781402050008

ISBN-10: 1402050011

ISBN-13: 9781402050015

Chemoinformatics: concept, perform & Products covers thought, commercially to be had applications and functions of Chemoinformatics. Chemoinformatics is widely outlined because the use of knowledge know-how to aid within the acquisition, research and administration of information and data when it comes to chemical substances and their houses. This levels from molecular modelling, to reactions, to spectra, to structure-activity relationships linked to chemical compounds. Computational scientists, chemists, and biologists all depend on the quickly evolving box of Chemoinformatics. Chemoinformatics: conception, perform & Products is a necessary guide for picking the fitting Chemoinformatics strategy or know-how to take advantage of. there was an explosion of recent Chemoinformatics instruments and strategies. each one method has its personal software, scope, and boundaries, in addition to assembly resistance to exploit by way of experimentalists. the aim of Chemoinformatics: thought, perform & Products is to supply computational scientists, medicinal chemists and biologists with distinctive sensible info and the underlying theories in relation to sleek Chemoinformatics and comparable drug discovery informatics technologies.

The ebook additionally offers a precis of at the moment to be had, state of the art, advertisement Chemoinformatics items, with a selected specialise in databases, toolkits, and modelling applied sciences designed for drug discovery. it is going to be widely worthwhile as a reference textual content for experimentalists wishing to quickly navigate the increasing box, in addition to the extra professional computational scientists wishing to stick as much as date.

It is basically meant for utilized researchers from the chemical and pharmaceutical undefined, educational investigators, and graduate scholars.

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On the other hand, simpler knowledge-based techniques have also been developed that analyze structural features recurrent in drug molecules, compare (descriptor-based) property profiles of drugs and non-drugs, or monitor the presence of preferred pharmacophore arrangements in candidate molecules (Muegge 2003). Such approaches have been shown to detect a number of drugs with reasonable accuracy. Another recent trend has been to distinguish drug-likeness from lead-likeness (Rishton 2003). This idea takes into consideration that VS might rarely be capable of identifying mature drug candidates.

2004). An important distinction to be made is whether libraries should focus on a single target or a family of targets, which has become popular in recent years (for example, proteases, protein kinases, or G-protein-coupled receptors). Focusing on a target (or gene) family generally requires broader chemical coverage than a single target, but less specific information and fewer design constraints. First and foremost, known active compounds used as templates are chemically diversified and/or submitted to similarity searching.

16. Schematic architecture of a three layer feed-forward network Supervised learning using multi-layered NNs usually involves so called backpropagation of data in order to train the intermediate or hidden node layers for a given classification problem. Training is continued until a sufficiently accurate solution is obtained for the training set data, and the so derived node settings and connection weights are then used to classify new molecules. Typical tasks for supervised NN learning in chemoinformatics include, for example, distinguishing active from inactive compounds or drug-like molecules from non-drugs.

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Chemoinformatics: Theory, Practice, & Products by Barry A. Bunin, Brian Siesel, Guillermo Morales, Jürgen Bajorath

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