Titlebook: Rational Drug Design; Methods and Protocol Thomas Mavromoustakos,Tahsin F. Kellici Book 2018 Springer Science+Business Media, LLC, part of

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Thomas Mavromoustakos,Tahsin F. KelliciIncludes cutting-edge methods and protocols.Provides step-by-step detail essential for reproducible results.Contains key note and implementation advice from the expert

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978-1-4939-9347-5Springer Science+Business Media, LLC, part of Springer Nature 2018

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Rational Drug Design978-1-4939-8630-9Series ISSN 1064-3745 Series E-ISSN 1940-6029

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1064-3745 tion advice from the expert.This volume covers several aspects of rational drug design, such as synthesis of novel bioactive drugs; development and application of new methodologies; computational methods valuable for the establishment of new approaches in drug discovery; and the effects of physical-

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A Hybrid Virtual Screening Protocol Based on Binding Mode Similarity,based on the assessment of binding mode similarity between docked compounds and a bound reference ligand. In this context, both experimental and computationally modeled poses have been successfully used as references for three-dimensional (3D) similarity calculations. In this chapter, the methods applied in recent validation studies are described.

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,Molecular Dynamics Simulations on the Bioactive Molecule of hIAPP22–29 (NFGAILSS) and Rational Drugerived using X-ray and its 2D NOESY NMR experiments in ..-DMSO and .-HFIP solvents. This molecule contains eight of the ten amino acids of the 20–29 region of the human islet amyloid polypeptide (hIAPP) often referred as the “amyloidogenic core.” Amyloid deposits are well-known to cause as many as 2