Computational Methods in Drug Discovery

Computational methods in drug discovery

The process for drug discovery and development is challenging, time consuming and expensive. Computer-aided drug discovery (CADD) tools can act as a virtual shortcut, assisting in the expedition of this long process and potentially reducing the cost of research and development. Today CADD has become an effective and indispensable tool in therapeutic development. The human genome project has mad...

Computational methods in drug discovery.

Computer-aided drug discovery/design methods have played a major role in the development of therapeutically important small molecules for over three decades. These methods are broadly classified as either structure-based or ligand-based methods. Structure-based methods are in principle analogous to high-throughput screening in that both target and ligand structure information is imperative. Str...

Computational Multitarget Drug Discovery

Pharmaceutical substances have been discovered by means ranging from serendipitous observation [1,2] to specific engineering [3]. The purpose is nearly always to combat one particular disease, and the approach is most often trial and error. The efficiency of these pharmaceutical hunts has been improved greatly by highthroughput pharmaceutical platforms, but the requirement of physical experimen...

Computational methods for drug design and discovery: focus on China.

In the past decades, China's computational drug design and discovery research has experienced fast development through various novel methodologies. Application of these methods spans a wide range, from drug target identification to hit discovery and lead optimization. In this review, we firstly provide an overview of China's status in this field and briefly analyze the possible reasons for this...

Computational and Structural Approaches in Drug Discovery