New PDF release: Computer-aided drug design and delivery systems

By Ahindra Nag

ISBN-10: 0071701249

ISBN-13: 9780071701242

ISBN-10: 0071701257

ISBN-13: 9780071701259

ISBN-10: 0071764275

ISBN-13: 9780071764278

ISBN-10: 7100701244

ISBN-13: 9787100701242

"This state-of-the-art quantity reports the most recent breakthroughs in CADD (Computer-Aided Drug Design), drug supply structures, and allowing technologies"--Provided via publisher.

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Extra resources for Computer-aided drug design and delivery systems

Example text

For drugs that obey a one-compartment model, the apparent volume of distribution is V = dose/Co where Co is the initial drug concentration. 3â•… Metabolism The metabolic conversion of a drug into another chemical form must be considered in the design of drug delivery systems. For this reason, it is necessary to keep information on the location, rate, and extent of metabolism and the rate constant for the process. The two important factors associated with the metabolism of the drug are first the ability of the drug to induce or inhibit enzyme synthesis that results in a fluctuating blood drug level with chronic dosing.

However, they suffer from all the shortcomings of the de novo design packages. The combinatorial nature of the algorithm leads to the generation of undesired chemical structures that may be unstable or synthetically unfeasible. 11â•… RACHEL Software Package RACHEL stands for real-time automated combinatorial heuristic enhancement of lead compounds and is a drug optimization package written by Chris M. W. Ho of Drug Design Methodologies, LLC. This program is designed to optimize weakly binding lead compounds in an automated combinatorial fashion.

Thus a means of rapidly crossreferencing chemical components on demand is available. RACHEL implements random sampling in the initial stages of lead compound optimization. RACHEL also incorporates a heuristic active-site mapping algorithm to determine the optimal chemical characteristics to complement a given region of the active site. In addition, RACHEL can determine the chemical characteristics to complement the receptor, can provide a list of candidate fragments and substitute them in a combinatorial fashion, and also can cross-reference other database components that exhibit similar characteristics.

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Computer-aided drug design and delivery systems by Ahindra Nag

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