Computer-Aided Drug Development

Ostrove, Steven

Harburn, Kenneth

Stokes, David

<p>The application of computational modeling and simulation has extended beyond PK/PD prediction of clinical trial outcomes by defining regulatory strategy as well as optimization of therapeutic candidates. Further, regulatory agencies are accepting modeling and simulation for approval in special populations, drug-drug interactions, and dosing regimen changes. This volume provides a comprehensive coverage of drug design, chemoinformatics, molecular modeling, and computer-aided formulation development. Computer simulations play a crucial role in the pharmaceutical industry, accelerating drug discovery and development by predicting drug behavior and optimizing systems, thus reducing the need for animal testing.</p><p><b>Key Features</b></p><ul> <li>Illustrates how computer simulations play a crucial role in the pharmaceutical industry, accelerating drug discovery and development.</li> <li>PK/PD simulations play a crucial role in optimizing dosing regimens and understanding the time course of drug effects.</li> <li>Depicts the role of computers in drug research development, both in clinical and preclinical stage by citing examples of approved FDA drugs.</li> <li>Provides case studies detailing the step-by-step process for using software such as Python for programming in the pharmaceutical industry&#x3b; Gromacs, DataWarrior, AutoDock and Biovia.</li> <li>Discusses how artificial intelligence and machine learning can be used to optimize and refine simulation models.</li> </ul>

<p>The application of computational modeling and simulation has extended beyond PK/PD prediction of clinical trial outcomes by defining regulatory strategy as well as optimization of therapeutic candidates. Further, regulatory agencies are accepting modeling and simulation for approval in special populations, drug-drug interactions, and dosing regimen changes. This volume provides a comprehensive coverage of drug design, chemoinformatics, molecular modeling, and computer-aided formulation development. Computer simulations play a crucial role in the pharmaceutical industry, accelerating drug discovery and development by predicting drug behavior and optimizing systems, thus reducing the need for animal testing.</p><p><b>Key Features</b></p><ul> <li>Illustrates how computer simulations play a crucial role in the pharmaceutical industry, accelerating drug discovery and development.</li> <li>PK/PD simulations play a crucial role in optimizing dosing regimens and understanding the time course of drug effects.</li> <li>Depicts the role of computers in drug research development, both in clinical and preclinical stage by citing examples of approved FDA drugs.</li> <li>Provides case studies detailing the step-by-step process for using software such as Python for programming in the pharmaceutical industry&#x3b; Gromacs, DataWarrior, AutoDock and Biovia.</li> <li>Discusses how artificial intelligence and machine learning can be used to optimize and refine simulation models.</li> </ul>

Klote, Molly