Initiative launched on March 25, 2012

For details on the competition and the case studies, see our symposium slides & presentations on the ACS website:

• Teach - Discover - Treat: A COMP initiative to provide high quality computational chemistry tutorials that impact education and drug discovery for neglected diseases 
  Johanna M Jansen, Yufeng J Tseng, Rommie E Amaro.
• Distributed drug discovery (D3): Enabling computational and synthetic chemists to work together to educate students while discovering drug-leads for neglected diseases 
  William L Scott, Martin J O'Donnell.
• Open source QSAR models with IP-sensitive SAR data: POCs in secure online environments for collaborative drug discovery showing CDK with SMARTS keys are statistically equivalent (κ = .43)...and open call for all industry and academic projects 
  Barry A. Bunin, Sean Ekins.
• It doesn't have to be a one-way street: Open-source software for drug discovery from big pharma 
  Gregory Landrum, Yiqun Cao, Andrew Palmer.
• Collaborative drug discovery and structural genomics: Positive impact for neglected disease research 
  Aled Edwards, Raymond Hui, James Sacchettini, Amy Wernimont, Peter Brown.

Challenge Files

Overall winner, addressing challenge 2

3D-QSAR-boosted SBVS

Paolo Tosco – Department of Drug Science and Technology, Torino (Italy)

First runner-up, addressing challenge 2

Cresset Award: Teaching molecular interactions with online interactive pharmacophore modeling

David Ryan Koes and Carlos J. Camacho – Department of Computational and Systems Biology, University of Pittsburgh

Second runner-up, addressing challenge 4

Openeye Award: Public domain chemical databases for malaria drug discovery

George Nicola, Tiqing Liu, Michael Gilson – University of California, San Diego

Third runner-up, addressing challenge 3

KNIME Award: Structure-based drug design for trypanosomal PDEB1

Khaled M. Elokely, Robert J. Doerksen – University of Mississippi School of Pharmacy

The steering committee and judging panel greatly appreciate the contribution and efforts of all six groups who submitted tutorials and materials toward furthering both computational drug discovery and open science

Tutorials were rated on a scale of 1-10 for 4 criteria

• Scientific content
• What is the quality of the underlying science?
• Is the tutorial relevant to drug discovery?
• Presentation and clarity
•  Are the objectives of the tutorial clearly defined?
• Does the tutorial provide a logical workflow?
• Educational benefit
• Does the tutorial provide sufficient background? 
• Will the tutorial stimulate interest in computational chemistry and molecular modeling? 
• Does the tutorial provide a gateway to further research?
• Reproducibility
• Can the work be easily reproduced?
•  Is all of the software readily available?
• Does the tutorial utilize commercial software?
• Does the tutorial require a complex installation?

Award Symposium Presentations

• Judging the ACS Teach-Discover-Treat initiative: Lessons learned and directions for the future
  W. Patrick Walters
• Structural plasticity of malarial dihydroorotate dehydrogenases demonstrated by X-ray structural analysis of inhibitor bound complexes
  Xiaoyi Deng, Farah El Mazouni, Elizabeth J. Goldsmith, Pradipsinh K. Rathod, Margaret A. Phillips
• TDT 2012 Grand Champion: 3D-QSAR-boosted SBVS
  Paolo Tosco
• Cresset Award: Teaching molecular interactions with online interactive 
• pharmacophore modeling
  
David R Koes, Carlos J Camacho
• KNIME Award: Computational workflow for human African trypanosomiasis phosphodiesterase inhibitor identification
  Khaled M Elokely, Robert J Doerksen
• OpenEye Award: Public domain chemical databases for neglected disease drug discovery
  George Nicola, Tiqing Liu, Michael Gilson

Tutorial Packages from Submitters

• All submitted tutorial packages can be downloaded here.