Computer-Aided Drug Design: Lead Discovery and Optimization

Mingli      Xiang; Yu      Cao; Wenjie      Fan; Lijuan      Chen; Yirong      Mo

Abstract

Over the past decade, there have been remarkable advances in the area of computer-aided drug design (CADD), which has been applied at almost all stages in the drug discovery pipeline. The generation of initial lead compounds and the subsequent optimization aimed at improving potency and pharmacological properties are the core activities among all. The development in these aspects over the past years will be the focus of this review.

Keywords: Binding affinity prediction, computer-aided drug design, de novo design, database searching, lead optimization, pharmacological properties, low efficiency, drug, therapeutic targets, combinatorial chemistry, drug targets, high throughput screening, macromolecules, X-ray diffraction, amino acid, epidermal growth-factor receptor