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Scientific Excellence

CINF Scholarship for Scientific Excellence


The scholarship program of the Division of Chemical Information (CINF) of the American Chemical Society (ACS) is designed to reward graduate and postdoctoral students in chemical information and related sciences for scientific excellence and to foster their involvement in CINF.


Scholarships valued at $1,000 each will be awarded at the ACS National Meetings.

Eligibility & Application

Applicants must:

  • be enrolled at a certified college or university.
  • present a poster during the CINF Welcoming Reception and the Sci-Mix session at the National Meeting.
  • Abstracts for the poster must be submitted electronically through the ACS Program and Abstract Creation System (PACS) according to ACS rules approximately 3 months in advance of the meeting in question.
  • send in electronic form a 2,000-word long abstract describing the work to be presented:
    • submitted to: Stuart Chalk
    • due by mid-June for presentation at the Fall Conference of that year.
    • due by mid-January for presentation at the Spring Conference of the upcoming year.

Any questions related to applying for one of the scholarships should also be directed to Stuart Chalk


Winners will be chosen based on contents, presentation, and relevance of the poster, and they will be announced at the meeting. The contents shall reflect upon the student’s work and describe research in the field of cheminformatics and related sciences. At the Sci-Mix session, winning posters will be marked as "Winner of "sponsor's name here" CINF Scholarship Award for Scientific Excellence"


  • Fall 2017, #254 | ACS Publications
  • Spring 2017, #253 | ACS Publications
  • Fall 2016, #252 | ACS Publications
  • Spring 2016, #251 | Springer & InfoChem 
  • Fall, 2015, #250 | RSC
  • Fall, 2014, #248 | RSC
  • Spring 2014, #247 | Springer & InfoChem 
  • Fall, 2013, #246 | RSC
  • Spring, 2013, #245 | Accelrys
  • Fall, 2012, #244 | FIZ CHEMIE Berlin
  • Spring, 2012, #243 | Accelrys
  • Fall, 2011, #242 | FIZ CHEMIE Berlin
  • Spring, 2011, #241 | Accelrys
  • Fall, 2010, #240 | FIZ CHEMIE Berlin
  • Spring, 2010, #239 | Symyx Technologies
  • Fall, 2009, #238 | FIZ CHEMIE Berlin
  • Spring, 2009, #237 | Symyx Technologies
  • Fall, 2008, #236 | FIZ CHEMIE Berlin
  • Spring, 2008, #235 | Elsevier MDL
  • Fall, 2007, #234 | FIZ CHEMIE Berlin
  • Spring, 2007, #233 | Elsevier MDL
  • Fall, 2006, #232 | FIZ CHEMIE Berlin
  • Spring, 2006, #231 | IO Informatics
  • Fall, 2005, #230 | IO Informatics


ACS Nat'l Sponsor Recipient/Poster Title
#257,Spring 2019 ACS Publications Joyce V.B. Borba, Laboratory for Molecular Modeling, University of North Carolina; and Laboratory for Molecular Modeling and Drug Design, Federal University of Goias, Brazil. “In silico platform as an alternative to animal testing for acute toxicity”
#257,Spring 2019 ACS Publications Connor W. Coley, Department of Chemical Engineering, Massachusetts Institute of Technology. “ASKCOS: Data-driven synthetic route design and validation for small organic molecules”.
#257,Spring 2019 ACS Publications Xinhao Li, Department of Chemistry, North Carolina State University. “Hierarchical H-QSAR Modeling Approach for Integrating Binary/Multi Classification and Regression Models of Acute Oral Systemic Toxicity”.
#255, Spring 2018 ACS Publications

Yannick Djoumbou Feunang, Biological Sciences, University of Alberta, Edmonton, Alberta, Canada
"BioTransformer: A tool for metabolism prediction of small molecules"

#255, Spring 2018 ACS Publications

Bethany Cook, Chemistry, North Carolina State University, Raleigh, North Carolina, United States.
"Designing CDK2 inhibitors using the molecular chimera approach"

#255, Spring 2018 ACS Publications

Jana Gurinova, Pharmaceutical Chemistry, University of Vienna, Vienna, Austria. 
"Triangulation of repurposing candidates for orphan diseases"

#254, Fall, 2017 ACS Publications Phyo Phyo Kyaw Zin, Department of Chemistry, Bioinformatics Research Center, North Carolina State University, Raleigh, NC 27695, USA
“PKS Enumerator Software to Explore the Chemical Space of Macrolides”
#254, Fall, 2017 ACS Publications Mohammad Atif Faiz Afzal, Department of Chemical and Biological Engineering, University at Buffalo, The State University of New York, Buffalo, New York, USA
“Deep learning approach for the fast and accurate prediction of optical properties of organic molecules”
#254, Fall, 2017 ACS Publications Jeremy R. Ash, Department of Chemistry, Bioinformatics Research Center, North Carolina State University, Raleigh, NC 27695, USA
“Cheminformatics Approach to Exploring and Modeling Trait-Associated Metabolic Profiles”
#253, Spring, 2017 ACS Publications Andrew McEachran, National Center for Computational Toxicology, Environmental Protection Agency, Research Triangle Park, North Carolina, USA
“Mobilizing EPA’s Comptox Chemistry Dashboard data on mobile devices”
#253, Spring, 2017 ACS Publications Matthew Seddon, Information School, University of Sheffield, Regent Court, 211 Portobello, Sheffield S1 4DP, UK
“Global spectral and diffusion geometry descriptors of 3D molecular shape for virtual screening”
#253, Spring, 2017 ACS Publications Christopher T. Lee, Department of Chemistry and Biochemistry, University of California - San Diego, La Jolla CA 92093, USA
“Investigating transport properties with multiscale computable mesh models from heterogeneous structural datasets”
#252, Fall, 2016 ACS Publications Mojtaba Haghighatlari, Department of Chemical and Biological Engineering, University at Buffalo
“ChemML: A Machine Learning and Informatics Program Suite for the Chemical and Materials Sciences”
#252, Fall, 2016 ACS Publications George Van Den Driessche, Department of Chemistry, Bioinformatics Research Center, North Carolina State University
“Forecasting Adverse Drug Reactions Triggered by the Common HLA-B*57:01 Variant”
#252, Fall, 2016 ACS Publications Nathanael Kazmierczak, Department of Chemistry & Biochemistry, Calvin College
“Modeling spectrophotometric titration data: tracking error from the measurement, through the model, and to the targeted output parameters”
#251, Spring, 2016 Springer & InfoChem  Wilian Augusto Cortopassi, Chemistry Research Laboratory, University of Oxford, Oxford, UK
“Prediction and quantification of cation-π interactions in ligand-bromodomain binding: Using quantum chemistry to capture electronic effects”
#251, Spring, 2016 Springer & InfoChem  Iva Lukac, School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, Liverpool, UK
“Quantifying the effect that chemical environment exerts upon changes in property in matched molecular pairs analysis”
#251, Spring, 2016 Springer & InfoChem  Yu-Chen Lo, Chemistry and Biochemistry, University of California, Los Angeles, Los Angeles, California, USA
“CSNAP: A new chemoinformatics approach for target identification using chemical similarity networks”
#250, Fall, 2015 RSC Darshan Mehta, Department of Chemical and Biochemical Engineering, The Ohio State University, Columbus, OH, USA
“Chemical alerts and QSAR models based on dynamically-generated annotated linear structural fragments.” Co-authors: James Rathman, Chihae Yang.
#250, Fall, 2015 RSC Florian RoesslerDepartment of Chemistry, University of Cambridge, Cambridge, UK
“A knowledge-based approach to the parameterization of small molecule force fields based on crystal structures.” Co-authors: Oliver Korb, Robert Glen, Peter Bond.
#250, Fall, 2015 RSC Sara SzymkucInstitute of Organic Chemistry, Polish Academy of Sciences, Warsaw, Poland
“Chess-like algorithms behind Chematica’s retrosynthetic planning.” Co-authors: Ewa Gajewska, Tomasz Klucznik, Piotr Dittwald, Michael Startek, Karol Molga. Michal Bajczyk, Bartosz Grzybowski.
#250, Fall, 2015 RSC Ewa GajewskaInstitute of Organic Chemistry, Polish Academy of Sciences, Warsaw, Poland
“Retrosynthesis of complex molecules using Chematica.” Co-authors: Sara Szymkuc, Tomasz Klucznik, Piotr Dittwald, Michael Startek, Karol Molga. Michal Bajczyk, Bartosz Grzybowski.
#248, Fall, 2014 RSC Alexander R. GeanesDepartment of Chemistry, Vanderbilt University, Nashville, TN, USA
"BCL::EvoGen: An evolutionary algorithm for focused library design." Co-authors: Edward W. Lowe, Jens Meiler.
#248, Fall, 2014 RSC Vinícius M. AlvesFaculdade de Farmácia, Universidade Federal de Goías, Goiania, Goias, Brazil
"Pred-hERG: A novel web-accessible computational tool for predicting cardiac toxicity of drug candidates." Co-authors: Rodolpho C. Braga, Meryck B. Silva, Eugene Muratov, Denis Fourches, Alexander Tropsha, Carolina H. Andrade.
#248, Fall, 2014 RSC Huifang LiVancouver Prostate Centre, University of British Columbia, Vancouver, B.C., Canada
"Targeting androgen receptor DNA-binding domain using structure-based methods to overcome resistance." Co-authors: Fuqiang Ban, Kush Dalal, Eric, Leblanc, Paul S. Rennie, Artem Cherkasov.
#248, Fall, 2014 RSC Katarzyna OdziomekFaculty of Chemistry, Laboratory of Environmental Chemometrics, University of Gdansk, Poland and Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA, USA
"Towards Quantitative Structure-Activity Relationship (QSAR) models for nanoparticles." Co-authors: Daniela Ushizima, Tomasz Puzyn, Maciej Haranczyk.
#247, Spring, 2014 Springer & InfoChem Katrin StierandCenter for Bioinformatics (ZBH), University of Hamburg, Germany
"PoseView: visualization of protein-ligand interactions in two dimensions." Co-author: Matthias Rarey
#246, Fall, 2013 RSC Abhik Seal, School of Informatics and Computing, Indiana University, Bloomington, IN 47408, USA
"Enhanced ranking of PknB Inhibitors using data fusion methodsiBIOMES:." Co-author: David J. Wild
#246, Fall, 2013 RSC Johannes Hachmann, Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford St., Cambridge, MA, 02138, USA
"The Harvard Clean Energy Project: From big data and cheminformatics to the rational design of molecular OVP materials." Co-authors: Roberot Olivares-Amaya, Alan Aspuru-Guzik
#245, Spring, 2013 Accelrys Amir Seddik, University of Vienna, Department of Medicinal Chemistry, Vienna, Austria,.
"Probing the substrate selectivity of the serotonin and dopamine transporter using structure-based techniques." Co-authors: Harald H. Sitte, Gerhard F. Ecker
#245, Spring, 2013 Accelrys Julian C. Thibault, University of Utah, Department of Biomedical Informatics, Salt Lake City, UT,.
"iBiomes: Managing and sharing large biomolecular simulation datasets in a distributed environment with iRODS." Co-authors: Thomas Cheatham III, Julio C. Facelli
#244, Fall, 2012 FIZ CHEMIE Berlin Christin Schärfer, Center for Bioinformatics (ZBH), University of Hamburg, 20146 Hamburg, Germany.
"Torsion Fingerprint Deviation: A novel measure to compare small molecule conformations". Co-authors: Tanja Schulz-Gasch, Matthias Rarey, Wolfgang Guba; e-mail:
#244, Fall, 2012 FIZ CHEMIE Berlin Barbara Zdrazil, Department of Medicinal Chemistry, University of Vienna, Vienna, Austria.
"Prioritization of docking poses in human serotonin and dopamine transporters by the use of Common Scaffold Clustering". Co-authors: Amir Seddick, Rene Weissensteiner, Harald H. Sitte, Gerhard F. Ecker; e-mail:
#244, Fall, 2012 FIZ CHEMIE Berlin Rodolpho C. Braga, Federal University of Goiás, Goiânia, 74605220 Brazil.
"Integrated chemoinformatics approaches to virtual screening in the search of new lead compounds against Leishmania". Co-authors: Luciano M. Liao, José C.B. Bezerra, Marina C.B. Vinaud, Carolina H. Andrade; e-mail:
#243, Spring, 2012 Accelrys Freya Klepsch, University of Vienna
"Structure based pharmacophore screening for new P-gp inhibitors"
#243, Spring, 2012 Accelrys David Fooshee, University of California, Irvine
"COBRA: Computational brewing approach to predicting the molecular composition of organic aerosols."
#242, Fall, 2011 FIZ CHEMIE Berlin Barun Bhhatarai, University of Miami
"SMARTNames: a new framework to organize chemical structural information based on chemically relevant functional groups"
#242, Fall, 2011 FIZ CHEMIE Berlin Felix Rudolph, Max-Planck-Institut für Kohlen­forschung (Mülheim an der Ruhr, Germany)
"Development of an Open Source ELN"
#242, Fall, 2011 FIZ CHEMIE Berlin Karen Salazar, Louisiana State University
"Introduction of InChI to Researchers in the Department of Chemistry at Louisiana State University"
#241, Spring, 2011 Accelrys Scott Johnson, UCLA
"Re-examining the tubulin binding conformation of antitumor epothilones using QSAR and crystallographic refinement"
#241, Spring, 2011 Accelrys Matt Kayala, UC Irvine
"Learning to Rank Productive Organic Mechanisms"
#240, Fall, 2010 FIZ CHEMIE Berlin Rima Hajjo, University of North Carolina at Chapel Hill
"A Chemocentric Informatics Approach to Drug Discovery: An Application to the Identification and Experimental Validation of Selective Estrogen Receptor Modulators as Serotonin Receptor Subtype 6 Binders and Potential Anti-Alzheimer's Agents"
#240, Fall, 2010 FIZ CHEMIE Berlin Hao Tang, University of North Carolina at Chapel Hill
"Quantitative Structure Activity Relationship (QSAR) Analysis of US EPA Toxicity Reference Database (ToxRefDB): Toxicity Models help Prioritizing Compounds for Future Toxicity Testing"
#240, Fall, 2010 FIZ CHEMIE Berlin Qian Zhu, Indiana University
"Using aggregative Web Services for drug discovery"
#239, Spring, 2010 Symyx Technologies Bin Chen, Indiana University
"Chem2Bio2RDF: Semantic System Chemical Biology"
#239, Spring, 2010 Symyx Technologies Steven Smith, University of Cambridge
"Assigning Stereochemistry Using GIAO NMR Shift Calculation"
#238, Fall, 2009 FIZ CHEMIE Berlin Roel S. Sanchez-Carrera, Harvard University
"Finding renewable energy materials one screensaver at a time"
#237, Spring, 2009 Symyx Technologies Chloe-Agathe Azencott, University of California
"Learning Adaptive Scoring Functions for Chemical Expert Systems"
#237, Spring, 2009 Symyx Technologies Jonathan H Chen, University of California
"Reaction simulation expert system for synthetic organic chemistry"
#237, Spring, 2009 Symyx Technologies N.J. Maximilian Macaluso, University of Cambridge
"Where does the tetrazole ring belong? Insight to the binding pose of AT1 antagonists using homology modeling, molecular dynamics, and docking"
#237, Spring, 2009 Symyx Technologies Richard Martin, University of Sheffield
"Wavelet compression of GRID fields for similarity searching and virtual screening"
#237, Spring, 2009 Symyx Technologies Iain Mott, University of Sheffield
"Multiobjective approach to optimizing scoring functions for docking"
#236, Fall, 2008 FIZ CHEMIE Berlin Jonathan H Chen, University of California
"Reaction mechanism prediction by transformation rules and general principles"
#236, Fall, 2008 FIZ CHEMIE Berlin Gene M Ko, San Diego State University
"Cheminformatics analysis of HIV-1 protease mutations"
#236, Fall, 2008 FIZ CHEMIE Berlin Sara E Nichols, Yale University
"Hierarchical screening with multiple receptor structures to target the nonnucleoside binding site of HIV-1 reverse transcriptase"
#235, Spring, 2008 Elsevier MDL Jenny Wan-Chen Chen, University of Sheffield
"Bias Data Fusion with Turbo Search to Improve Chemical Similarity Searching"
#235, Spring, 2008 Elsevier MDL Zunnan Huang, University of Missouri
"Conformational Selection of Protein Kinase A Revealed by Flexible-Ligand Flexible-Protein Docking"
#235, Spring, 2008 Elsevier MDL Hina Patel, University of Sheffield
"Structure Generation using Reaction Vectors"
#234, Fall, 2007 FIZ CHEMIE Berlin Thuan Thi Hoang Huynh Buu, University of Applied Science
"A scoring function to rank pharmacophoric alignments and its application to H-1 antagonists"
#234, Fall, 2007 FIZ CHEMIE Berlin Dazhi Jiao, Indiana University at Bloomington
"Using a chatbot to access chemical information"
#234, Fall, 2007 FIZ CHEMIE Berlin Raghava Chaitanya Kasara, Clarkson University
"Pharmacodynamic modeling of C2 symmetric HIV-1 protease inhibitors"
#233, Spring, 2007 Elsevier MDL Barun Bhhatarai, Clarkson University
"A novel cheminformatics study of non-peptidic HIV proteaseinhibitors using machine learning and statistical tools"
#233, Spring, 2007 Elsevier MDL Xiao Dong, Indiana University
"Developing Semantic Web Service for Chemical Informatics"
#233, Spring, 2007 Elsevier MDL Raghava Chaitanya Kasara, Clarkson University
"Pharmacokinetic Modeling of Anti-HIV Protease Ritonavir Analogues"
#233, Spring, 2007 Elsevier MDL Sebastian Rohrer, Technical University of Braunschweig
"Understanding the effect of benchmark dataset composition on the validation and optimization of ligand based virtual screening using self-organizing maps"
#233, Spring, 2007 Elsevier MDL Huijun Wang, Indiana University
"Data Mining of NIH DTP Human Tumor Cell Line Screen Data for Anticancer Drug Discovery"
#232, Fall, 2006 FIZ CHEMIE Berlin Maciej Hanranczyk, University of Gdansk
"Quantum Mechanical Energy-Based Screening of Combinatorially Generated Library of Tautomers"
#232, Fall, 2006 FIZ CHEMIE Berlin Sally Mardikian, University of Sheffield
"Studying the Effects of Individual Interaction Energies in a Variety of Protein-Ligand Complexes"
#232, Fall, 2006 FIZ CHEMIE Berlin Robert S. Paton, Unilever Centre for Molecular Science Informatics
"Understanding Stereochemistry: Molecular Modeling to Inform Organic Synthesis"
#231, Spring, 2006 IO Informatics Barun Bhhatarai, Clarkson University
"No one size fits all - Different pocket sizes for different mutants of HIV protease inhibitors: QSAR as cheminformatics approach."
#231, Spring, 2006 IO Informatics Lorant Bodis, Laboratorium für Organische Chemie
"Novel Similarity Measure for Comparison of Spectra."
#231, Spring, 2006 IO Informatics Ching Chang, University of Maryland at Baltimore
"Applying Computational Pharmacophore Models and In Vitro Approaches to Rapidly Identify Novel P-glycoprotein Ligands."
#231, Spring, 2006 IO Informatics Xiao Dong, Indiana University
"An intelligent system for mining and integrating diverse chemical information and chemoinformatics tools."
#231, Spring, 2006 IO Informatics Monika Rella, University of Leeds
"Identification of novel ACE2 inhibitors by structure-based pharmacophore modelling and virtual screening."
#230, Fall, 2005 IO Informatics Kunal Aggarwal, Cornell University
"Framework for integrating transcriptomic and proteomic profiles in Escherichia coli."
#230, Fall, 2005 IO Informatics Jerome Hert, Krebs Institute for Biomolecular Research
"Turbo Similarity Searching."
#230, Fall, 2005 IO Informatics Ivan Tubert-Brohman, Yale University
"Mok- A Domain Specific Language for Molecular Information Processing."