Modeling, informatics, and the quest for reproducibility.

ABSTRACT

There is no doubt that papers published in the Journal of Chemical Information and Modeling, and related journals, provide valuable scientific information. However, it is often difficult to reproduce the work described in molecular modeling and cheminformatics papers. In many cases the software described in the paper is not readily available, in other cases the supporting information is not provided in an accessible format. To date, the major journals in the fields of molecular modeling and cheminformatics have not established guidelines for reproducible research. This letter provides an overview of the reproducibility challenges facing our field and suggests some guidelines for improving the reproducibility of published work.