Our work this past year has covered 3 distinct areas structural bioinformatics, systems pharmacology and scholarly communication. Progress in each area is discussed separately. In total our work has produced 12 publications. Several additional papers are currently under review. My H factor is currently 59 and I have accrued 35,953 citations according to Google Scholar. I have 215 publications in PubMed. Structural Bioinformatics Our work here has focused on improved algorithms for detecting symmetry in proteins and in detecting protein-protein interactions (with Spencer Bliven) and the functional and evolutionary implications on those findings (with Drs. Philippe Youkharibache and Stella Veretnik). The later has led to a study of small beta barrels which while small exhibit a protodomain structure and enormous versatility of function either alone or as multimers. In a multimeric state they belong to a variety of organizations that when misfolding occurs can lead to aggregation and association leading to a variety of disease states. A series of manuscripts on this large and diverse family are progressing. Philippe Youkharibache has also worked extensively with Stephen Bryant's group on iCn3D for mapping diverse properties to protein structure. Systems Pharmacology Work here (with collaborator Lei Xie, Bernard Palsson and lab members Zheng Zhao and Eli Draizen) included two reviews one for Annual Review of Pharmacology and Toxicology and one for BMC Systems Biology. Zheng Zhao developed a novel fingerprint approach to improve the selectivity of kinase inhibitors. Specific findings for class-III inhibitors of MEK kinases was subsequently submitted for publication. Scholarly Communication A variety of activities have been undertaken which led to publications. A paper describing the FAIR principles and has already received 23,000 views. A paper in Science on preprints has been classified as in the top 5% of all cited papers this year according to altmetrics. A paper in eLife on how Open Access helps scientists succeed has been viewed over 8,000 times.

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2
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2016
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Name
National Library of Medicine
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Wilkinson, Mark D; Dumontier, Michel; Aalbersberg, I Jsbrand Jan et al. (2016) The FAIR Guiding Principles for scientific data management and stewardship. Sci Data 3:160018
Zhao, Zheng; Xie, Li; Xie, Lei et al. (2016) Delineation of Polypharmacology across the Human Structural Kinome Using a Functional Site Interaction Fingerprint Approach. J Med Chem 59:4326-41
Brunk, Elizabeth; Mih, Nathan; Monk, Jonathan et al. (2016) Systems biology of the structural proteome. BMC Syst Biol 10:26
Zhao, Zheng; Martin, Che; Fan, Raymond et al. (2016) Drug repurposing to target Ebola virus replication and virulence using structural systems pharmacology. BMC Bioinformatics 17:90
Berg, Jeremy M; Bhalla, Needhi; Bourne, Philip E et al. (2016) SCIENTIFIC COMMUNITY. Preprints for the life sciences. Science 352:899-901
McKiernan, Erin C; Bourne, Philip E; Brown, C Titus et al. (2016) How open science helps researchers succeed. Elife 5:
Bourne, Philip E; Lorsch, Jon R; Green, Eric D (2015) Perspective: Sustaining the big-data ecosystem. Nature 527:S16-7
Bourne, Philip E (2015) Confronting the ethical challenges of big data in public health. PLoS Comput Biol 11:e1004073
Samish, Ilan; Bourne, Philip E; Najmanovich, Rafael J (2015) Achievements and challenges in structural bioinformatics and computational biophysics. Bioinformatics 31:146-50
Tsai, Li-Chun Lisa; Xie, Lei; Dore, Kim et al. (2015) Zeta Inhibitory Peptide Disrupts Electrostatic Interactions That Maintain Atypical Protein Kinase C in Its Active Conformation on the Scaffold p62. J Biol Chem 290:21845-56

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