Journal of Cheminformatics

Rajarshi Guha is the Associate Director of Informatics at Vertex Pharmaceuticals where he leads the cheminformatics group that is responsible for informatics needs in high throughput screening, library design & enhancement and in vitro toxicology. Prior to joining Vertex, he spent 9 years at as a research scientist in the Division of Pre-Clinical Innovation at NCATS. His work has ranged from small molecule development projects in a variety of therapeutic areas (including rare cancers and infectious diseases) to software and algorithm development in the areas of cheminformatics methods and large-scale infrastructure projects including Pharos, BARD and the Trans-NIH RNAi Screening Facility.

His research interests focus on method & infrastructure development to analyze and visualize chemical biology datasets, with specific focus on techniques to link chemical structure information to molecular, bibliographic, genomic and clinical covariates to explain the effects of small molecules in the context of larger biological systems.

Egon Willighagen is a researcher in the BiGCaT Department for Bioinformatics and teacher at Maastricht University in the Netherlands. His research projects focus on using and developing new cheminformatics and chemometrics approaches to explain biological phenomena in metabolic diseases, drug discovery, and toxicology.

The research develops and contributes to open source and open data projects including BridgeDb, eNanoMapper, the Chemistry Development Kit (CDK), Bioclipse, and linked open data projects such as WikiPathways, the CHEMINF ontology, and Open PHACTS.