Rajarshi Guha

Summary

Affiliation: National Institutes of Health
Country: USA

Publications

  1. pmc Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on
    Noel M O'Boyle
    Analytical and Biological Chemistry Research Facility, Cavanagh Pharmacy Building, University College Cork, College Road, Cork, CO, Cork, Ireland
    J Cheminform 3:37. 2011
  2. pmc Towards interoperable and reproducible QSAR analyses: Exchange of datasets
    Ola Spjuth
    Department of Pharmaceutical Biosciences, Uppsala University, Uppsala, Sweden
    J Cheminform 2:5. 2010
  3. ncbi request reprint Advances in cheminformatics methodologies and infrastructure to support the data mining of large, heterogeneous chemical datasets
    Rajarshi Guha
    School of Informatics, Indiana University, Bloomington, IN 47408, USA
    Curr Comput Aided Drug Des 6:50-67. 2010
  4. doi request reprint Improving usability and accessibility of cheminformatics tools for chemists through cyberinfrastructure and education
    Rajarshi Guha
    Indiana University School of Informatics, Bloomington, IN 47405, USA
    In Silico Biol 11:41-60. 2011
  5. pmc Counting clusters using R-NN curves
    Rajarshi Guha
    School of Informatics, Indiana University, Bloomington, Indiana 47406, USA
    J Chem Inf Model 47:1308-18. 2007
  6. ncbi request reprint Ensemble feature selection: consistent descriptor subsets for multiple QSAR models
    Debojyoti Dutta
    School of Informatics, Indiana University, Bloomington, Indiana 47406, USA
    J Chem Inf Model 47:989-97. 2007
  7. ncbi request reprint Chemical data mining of the NCI human tumor cell line database
    Huijun Wang
    Indiana University School of Informatics and Chemical Informatics, and Cyberinfrastructure Collaboratory, 901 East Tenth Street, Bloomington, IN 47408, USA
    J Chem Inf Model 47:2063-76. 2007
  8. doi request reprint Utilizing high throughput screening data for predictive toxicology models: protocols and application to MLSCN assays
    Rajarshi Guha
    School of Informatics, Indiana University, Bloomington, IN, 47406, USA
    J Comput Aided Mol Des 22:367-84. 2008
  9. doi request reprint PubChem as a source of polypharmacology
    Bin Chen
    School of Informatics, Indiana University, Bloomington, Indiana 47408, USA
    J Chem Inf Model 49:2044-55. 2009
  10. doi request reprint Assessing how well a modeling protocol captures a structure-activity landscape
    Rajarshi Guha
    School of Informatics, Indiana University, Bloomington, IN 47406, USA
    J Chem Inf Model 48:1716-28. 2008

Collaborators

  • David J Wild
  • Ting Chen
  • STEPHAN C SCHURER
  • John H Van Drie
  • Bin Chen
  • Yuqing Wu
  • Gordon Crippen
  • Ola Spjuth
  • Xiao Dong
  • Noel M O'Boyle
  • Egon L Willighagen
  • Debojyoti Dutta
  • Huijun Wang
  • Andrew Sid Lang
  • Igor V Filippov
  • Jean Claude Bradley
  • David C Lonie
  • Christoph Steinbeck
  • Samuel E Adams
  • Adam L Tenderholt
  • Kevin J Theisen
  • Robert M Hanson
  • Jonathan Alvarsson
  • Peter Murray-Rust
  • Dmitry Pavlov
  • Daniel M Lowe
  • Geoffrey R Hutchison
  • Nina Jeliazkova
  • Karol M Langner
  • Marcus D Hanwell
  • Craig A James
  • Jérôme Pansanel
  • Jarl Es Wikberg
  • Martin Eklund
  • Geoffrey C Fox
  • Jungkee Kim
  • Jonathan Klinginsmith
  • Randy Heiland
  • Kevin E Gilbert
  • Adam C Lee
  • Marlon E Pierce

Detail Information

Publications13

  1. pmc Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on
    Noel M O'Boyle
    Analytical and Biological Chemistry Research Facility, Cavanagh Pharmacy Building, University College Cork, College Road, Cork, CO, Cork, Ireland
    J Cheminform 3:37. 2011
    ..abstract:..
  2. pmc Towards interoperable and reproducible QSAR analyses: Exchange of datasets
    Ola Spjuth
    Department of Pharmaceutical Biosciences, Uppsala University, Uppsala, Sweden
    J Cheminform 2:5. 2010
    ..This process is hampered by the lack of standards and exchange formats in the field, making it virtually impossible to reproduce and validate analyses and drastically constrain collaborations and re-use of data...
  3. ncbi request reprint Advances in cheminformatics methodologies and infrastructure to support the data mining of large, heterogeneous chemical datasets
    Rajarshi Guha
    School of Informatics, Indiana University, Bloomington, IN 47408, USA
    Curr Comput Aided Drug Des 6:50-67. 2010
    ..Given that the above work is applicable to arbitrary types of cheminformatics problems, we also present some case studies related to virtual screening for anti-malarials and predictions of anti-cancer activity...
  4. doi request reprint Improving usability and accessibility of cheminformatics tools for chemists through cyberinfrastructure and education
    Rajarshi Guha
    Indiana University School of Informatics, Bloomington, IN 47405, USA
    In Silico Biol 11:41-60. 2011
    ....
  5. pmc Counting clusters using R-NN curves
    Rajarshi Guha
    School of Informatics, Indiana University, Bloomington, Indiana 47406, USA
    J Chem Inf Model 47:1308-18. 2007
    ..Our results indicate that the R-NN curve algorithm is able to determine the natural number of clusters and is in general agreement the average silhouette width in identifying the optimal number of clusters...
  6. ncbi request reprint Ensemble feature selection: consistent descriptor subsets for multiple QSAR models
    Debojyoti Dutta
    School of Informatics, Indiana University, Bloomington, Indiana 47406, USA
    J Chem Inf Model 47:989-97. 2007
    ..In addition, interpretations of the individual models developed using this approach indicate that they encode similar structure-activity trends...
  7. ncbi request reprint Chemical data mining of the NCI human tumor cell line database
    Huijun Wang
    Indiana University School of Informatics and Chemical Informatics, and Cyberinfrastructure Collaboratory, 901 East Tenth Street, Bloomington, IN 47408, USA
    J Chem Inf Model 47:2063-76. 2007
    ..In this paper we describe a formal knowledge discovery approach to characterizing and data mining this set and report the results of some of our initial experiments in mining the set from a chemoinformatics perspective...
  8. doi request reprint Utilizing high throughput screening data for predictive toxicology models: protocols and application to MLSCN assays
    Rajarshi Guha
    School of Informatics, Indiana University, Bloomington, IN, 47406, USA
    J Comput Aided Mol Des 22:367-84. 2008
    ..Finally, we present a visualization technique that allows one to compare a new dataset to the training set of the models to decide whether the new dataset may be reliably predicted...
  9. doi request reprint PubChem as a source of polypharmacology
    Bin Chen
    School of Informatics, Indiana University, Bloomington, Indiana 47408, USA
    J Chem Inf Model 49:2044-55. 2009
    ..Our results indicate this approach could be a useful way to investigate polypharmacology in the PubChem bioassay collection...
  10. doi request reprint Assessing how well a modeling protocol captures a structure-activity landscape
    Rajarshi Guha
    School of Informatics, Indiana University, Bloomington, IN 47406, USA
    J Chem Inf Model 48:1716-28. 2008
    ..In particular, the integral of these curves, denoted as SCI and being a number ranging from -1.0 to 1.0, approaches a value of 1.0 for two literature models, which are both known to be prospectively useful...
  11. doi request reprint On the interpretation and interpretability of quantitative structure-activity relationship models
    Rajarshi Guha
    School of Informatics, Indiana University, Bloomington, IN 47408, USA
    J Comput Aided Mol Des 22:857-71. 2008
    ..Finally, we discuss a number of case studies where workers have provide some form of interpretation of a QSAR model...
  12. doi request reprint Flexible Web service infrastructure for the development and deployment of predictive models
    Rajarshi Guha
    School of Informatics, Indiana University, Bloomington, Indiana 47406, USA
    J Chem Inf Model 48:456-64. 2008
    ..We highlight the advantages of this infrastructure by developing and subsequently deploying random forest models for two data sets...
  13. ncbi request reprint Web service infrastructure for chemoinformatics
    Xiao Dong
    Indiana University School of Informatics, Community Grids Laboratory, and Chemical Informatics and Cyberinfrastructure Collaboratory, Indiana University, Bloomington, Indiana 47408, USA
    J Chem Inf Model 47:1303-7. 2007
    ..In this paper, we describe this infrastructure, give some examples of its use, and then discuss our plans to use it as a platform for chemoinformatics application development in the future...