Pooja A. Chawla & Viney Chawla 
Computational Drug Discovery [PDF ebook] 
Molecular Simulation for Medicinal Chemistry

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