Open chemoinformatic resources to explore the structure, properties and chemical space of molecules

Abstract

New technologies are shaping the way drug discovery data is analyzed and shared. Open data initiatives and web servers are assisting the analysis of the large amounts of data that we are now able to produce. The final goal is to accelerate the process of moving from new data to useful information that could lead to treatments for human diseases. This review discusses open chemoinformatic resources to analyze the diversity and coverage of the chemical space of screening libraries and to explore structure–activity relationships of screening data sets. Free resources to implement workflows and representative web-based applications are emphasized. Future directions in this field are also discussed.