Computational Drug Discovery and Delivery
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Edited by:
Pooja A. Chawla
Computational methods and understanding computational models are important in modern drug discovery. The books focus on computational approaches that can improve the development of in silico methodologies. They include lead hit methods, docking algorithms, computational chiral compounds, structure-based drug design, GROMACS and NAMD, structural genomics, toxicity prediction, enzyme inhibitors and peptidomimetic therapeutics.
Computational methods and understanding computational models are important in modern drug discovery. The book focuses on computational approaches that can improve the development of in silico methodologies. It includes lead hit methods, docking algorithms, computational chiral compounds, structure-based drug design, GROMACS and NAMD, structural genomics, toxicity prediction, enzyme inhibitors and peptidomimetic therapeutics
The book bridges the gap between pharmaceutics and molecular modelling at the micro, meso and macro scale. It covers Lipinski's rule of five, nanoparticulate drug delivery, computational prediction of drug solubility and ability to cross blood brain barrier, computer-based simulation of pharmacokinetic parameters, virtual screening of mucoadhesive polymers, QSPR modelling, designing of 2D nanomaterials and role of principal component analysis.
