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This article is part of the supplement: 8th German Conference on Chemoinformatics: 26 CIC-Workshop

Open Access Open Badges Oral presentation

Reproducibility in cheminformatics and computational chemistry research: certainly we can do better than this

Gregory A Landrum

Author Affiliations

Novartis Institutes for BioMedical Research, Basel, 4002, Switzerland

Journal of Cheminformatics 2013, 5(Suppl 1):O4  doi:10.1186/1758-2946-5-S1-O4

The electronic version of this article is the complete one and can be found online at:

Published:22 March 2013

© 2013 Landrum; licensee BioMed Central Ltd.

This is an Open Access article distributed under the terms of the Creative Commons Attribution License (, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Oral presentation

According to the American Chemical Society's "Ethical Guidelines to Publication of Chemical Research":

An author's central obligation is to present an accurate and complete account of the research performed, absolutely avoiding deception, including the data collected or used, as well as an objective discussion of the significance of the research. Data are defined as information collected or used in generating research conclusions. The research report and the data collected should contain sufficient detail and reference to public sources of information to permit a trained professional to reproduce the experimental observations [1].

This presentation will explore some of the implications of this for the publication of new computational methods, do a quick survey of the current state of affairs in our literature, and make a few suggestions about how we can do better.


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