Pharmaceutics & Drug Delivery

Computational Chemistry in drug discovery and design

Computational chemistry is one of the technique it uses physics-based algorithms and the computers to simulate chemical events and calculate the chemical properties of the atoms and molecules. In the drug design and discovery, the diverse computational chemistry approaches are used to calculate and predict the events, such as the drug binding to its target and the chemical properties for the designing potential of new drugs.

• Position of Computer-Aided Drug Design in the Drug Discovery Pipeline
• Ligand Databases for Computer-Aided Drug Design
• Preparation of Ligand Libraries for Computer-Aided Drug Design
  Representation of Small Molecules as Simplified Molecular Input Line System
• Small Molecule Representations for Modern Search Engines
• Target Data Bases for Computer-Aided Drug Discovery/Design
• Benchmarking Techniques of Computer-Aided Drug Design