Computational Drug Discovery: Molecular Simulation for Medicinal Chemistry, Volume 1

Contents
1 Historical development of computer-aided drug design
2 Lead-hit-based methods for drug design and ligand identification
3 Virtual screening tools in ligand and receptor-based drug design
4 State-of-the-art modeling techniques in performing docking algorithms and scoring
5 Design of computational chiral compounds for drug discovery and development
6 Role of integrated bioinformatics in structure-based drug design
7 Molecular recognizable tools in X-ray crystallography in computer-aided drug design
8 Design of target hit molecules using molecular dynamic simulations: special key aspects of GROMACS or Role of molecular dynamic simulations in designing a hit molecule for drug discovery
9 Computational prediction of drug-limited solubility and CYP450-mediated biotransformation
10 Recent advancement in binding free-energy calculation
11 Role of structural genomics in drug discovery
12 Unlocking therapeutic potential: computational approaches for enzyme inhibition discovery
13 Role of spectroscopy in drug discovery
14 Computer-aided design of peptidomimetic therapeutics
15 Developing safer therapeutic agents through toxicity prediction
16 Identifying prominent molecular targets in the fight against drug resistance
Index