Bridging informatics and medicinal inorganic chemistry: Toward a database of metallodrugs and metallodrug candidates

Abstract

Metallodrug discovery has evolved in recent years, yielding several compounds in the clinic for therapeutic and medical imaging diagnostic applications. As reviewed here, several research groups in well-established medicinal inorganic chemistry groups are consistently generating high-quality SAR data representing an ideal starting point in the use of computational methods to advance the development of new drugs. Although there are representative chemical structures of metallodrugs in public databases annotated with biological activity, there is currently no public compound database dedicated to metallodrugs. Here, we also discuss the significance, viability, applications and challenges of developing a public compound database of metallodrugs - with consistent representation of metallodrug structure being a crucial obstacle. A curated metallo-compound database would substantially benefit metallodrug discovery and development.

Keywords: Chemical space; Chemoinformatics; Compound databases; Medicinal inorganic chemistry; Metal-based compound; Metallodrugs; Structure–activity relationships.