Computer-Aided Drug Discovery [Paperback]

This detailed volume examines computer-aided drug discovery (CADD), a crucial component of modern drug discovery programs that is widely utilized to identity and optimize bioactive compounds for the development of new drugs. With a focus on the methods that are commonly used in the early stage of drug discovery, chapters explore computer simulation, structure prediction, conformational sampling, binding site mapping, docking and scoring, in silico screening, and fragment-based drug design.  In addition to the state-of-the-art theoretical concept, this book also includes step-by-step, readily reproducible computational protocols as well as examples of various CADD strategies.  The limitations and potential pitfalls of different computational methods are discussed by experts, and tips and advice for their applications are suggested.

1. Molecular Dynamics Simulations and Computer-Aided Drug Discovery

            Ryan C. Godwin, Ryan Melvin, and Freddie R. Salsbury, Jr.

 

2. A Review of Evolutionary Algorithms for Computing Functional Conformations of Protein Molecules

            Amarda Shehu

 

3. Incorporating Receptor Flexibility into Structure-Based Drug Discovery

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