Approaching Target Selectivity by De Novo Drug Design. (3rd August 2019)

• Record Type: Journal Article
• Authors: Fischer, Thomas; Gazzola, Silvia; Riedl, Rainer
• Is Part Of: Expert opinion on drug discovery. Volume 14:Number 8(2019)
• Page Start: 791
• Page End: 803
• Publication Date: 2019-08-03
• Subjects: De novo drug design -- medicinal chemistry -- structure-based drug design -- ligand-based drug design -- fragment-based drug design -- drug discovery -- selectivity; 615.1
• DOI: 10.1080/17460441.2019.1615435
• Languages: English
• ISSNs: 1746-0441

Abstract

ABSTRACT: Introduction : The development of drug candidates with a defined selectivity profile and a unique molecular structure is of fundamental interest for drug discovery. In contrast to the costly screening of large substance libraries, the targeted de novo design of a drug by using structural information of either the biological target and/or structure–activity relationship data of active modulators offers an efficient and intellectually appealing alternative. Areas covered : This review provides an overview on the different techniques of de novo drug design (ligand-based drug design, structure-based drug design, and fragment-based drug design) and highlights successful examples of this targeted approach toward selective modulators of therapeutically relevant targets. Expert opinion : De novo drug design has established itself as a very efficient method for the development of potent and selective modulators for a variety of different biological target classes. The ever-growing wealth of structural data on therapeutic targets will certainly further enhance the importance of de novo design for the drug discovery process in the future. However, a consistent use of the terminology of de novo drug design in the scientific literature should be sought.