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2020 – today
- 2024
[j46]Barbara Zdrazil
, Rajarshi Guha, Karina Martínez-Mayorga, Nina Jeliazkova:
Are new ideas harder to find? A note on incremental research and Journal of Cheminformatics' Scientific Contribution Statement. J. Cheminformatics 16(1): 6 (2024)- 2023
- [j45]Rajarshi Guha, Barbara Zdrazil, Nina Jeliazkova, Karina Martínez-Mayorga:
A look back at a pilot of the citation typing ontology. J. Cheminformatics 15(1): 15 (2023) - [j44]Rajarshi Guha, Darrell Velegol:
Harnessing Shannon entropy-based descriptors in machine learning models to enhance the prediction accuracy of molecular properties. J. Cheminformatics 15(1): 54 (2023) - [j43]Charles Tapley Hoyt, Barbara Zdrazil, Rajarshi Guha, Nina Jeliazkova, Karina Martínez-Mayorga, Eva Nittinger:
Improving reproducibility and reusability in the Journal of Cheminformatics. J. Cheminformatics 15(1): 62 (2023) - 2022
- [j42]Barbara Zdrazil, Rajarshi Guha:
Diversifying cheminformatics. J. Cheminformatics 14(1): 25 (2022) - 2021
- [j41]Rajarshi Guha, Egon L. Willighagen, Barbara Zdrazil, Nina Jeliazkova:
What is the role of cheminformatics in a pandemic? J. Cheminformatics 13(1): 16 (2021) - [j40]Rajarshi Guha, Nina Jeliazkova, Egon L. Willighagen, Barbara Zdrazil:
Reply to "FAIR chemical structure in the Journal of Cheminformatics". J. Cheminformatics 13(1): 49 (2021) - 2020
- [j39]Rajarshi Guha, Egon L. Willighagen:
Learning cheminformatics. J. Cheminformatics 12(1): 4 (2020)
2010 – 2019
- 2019
- [j38]Rajarshi Guha:
Implementing cheminformatics. J. Cheminformatics 11(1): 12:1-12:2 (2019) - [j37]Egon L. Willighagen, Nina Jeliazkova, Rajarshi Guha:
Journal of Cheminformatics, ORCID, and GitHub. J. Cheminformatics 11(1): 44:1-44:2 (2019) - [j36]Deepak Bandyopadhyay, Constantine Kreatsoulas, Pat G. Brady, Joseph Boyer, Zangdong He, Genaro Scavello, Tyler Peryea, Ajit Jadhav, Dac-Trung Nguyen, Rajarshi Guha:
Scaffold-Based Analytics: Enabling Hit-to-Lead Decisions by Visualizing Chemical Series Linked across Large Datasets. J. Chem. Inf. Model. 59(11): 4880-4892 (2019) - 2017
- [j35]Yu Lin, Saurabh Mehta, Hande Küçük-McGinty, John Paul Turner, Dusica Vidovic, Michele Forlin, Amar Koleti, Dac-Trung Nguyen, Lars Juhl Jensen, Rajarshi Guha, Stephen L. Mathias, Oleg Ursu, Vasileios Stathias, Jianbin Duan, Nooshin Nabizadeh, Caty Chung, Christopher Mader, Ubbo Visser, Jeremy J. Yang, Cristian Bologa, Tudor I. Oprea, Stephan C. Schürer:
Drug target ontology to classify and integrate drug discovery data. J. Biomed. Semant. 8(1): 50:1-50:16 (2017) - [j34]Egon L. Willighagen, John W. Mayfield, Jonathan Alvarsson, Arvid Berg, Lars Carlsson, Nina Jeliazkova, Stefan Kuhn, Tomás Pluskal, Miquel Rojas-Chertó, Ola Spjuth, Gilleain M. Torrance, Chris T. A. Evelo, Rajarshi Guha, Christoph Steinbeck:
The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching. J. Cheminformatics 9(1): 33:1-33:19 (2017) - [j33]Rajarshi Guha, Egon L. Willighagen:
Helping to improve the practice of cheminformatics. J. Cheminformatics 9(1): 40:1-40:2 (2017) - [j32]Egon L. Willighagen, John W. Mayfield, Jonathan Alvarsson, Arvid Berg, Lars Carlsson, Nina Jeliazkova, Stefan Kuhn, Tomás Pluskal, Miquel Rojas-Chertó, Ola Spjuth, Gilleain M. Torrance, Chris T. A. Evelo, Rajarshi Guha, Christoph Steinbeck:
Erratum to: The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching. J. Cheminformatics 9(1): 53 (2017) - [j31]Dac-Trung Nguyen, Stephen L. Mathias, Cristian Bologa, Søren Brunak, Nicolas F. Fernandez, Anna Gaulton, Anne Hersey, Jayme Holmes, Lars Juhl Jensen, Anneli Karlsson, Guixia Liu, Avi Ma'ayan, Geetha Mandava, Subramani Mani, Saurabh Mehta, John P. Overington, Juhee Patel, Andrew D. Rouillard, Stephan C. Schürer, Timothy Sheils, Anton Simeonov, Larry A. Sklar, Noel Southall, Oleg Ursu, Dusica Vidovic, Anna Waller, Jeremy J. Yang, Ajit Jadhav, Tudor I. Oprea, Rajarshi Guha:
Pharos: Collating protein information to shed light on the druggable genome. Nucleic Acids Res. 45(Database-Issue): D995-D1002 (2017) - 2015
- [j30]Richard Lewis, Rajarshi Guha, Tamás Korcsmáros, Andreas Bender:
Synergy Maps: exploring compound combinations using network-based visualization. J. Cheminformatics 7: 36:1-36:11 (2015) - [j29]E. A. Howe, Andrea de Souza, David L. Lahr, S. Chatwin, Philip Montgomery, B. R. Alexander, Dac-Trung Nguyen, Yasel Cruz, D. A. Stonich, G. Walzer, J. T. Rose, Shaita C. Picard, Zihan Liu, Jamie N. Rose, X. Xiang, Jacob K. Asiedu, D. Durkin, J. Levine, J. J. Yang, Stephan C. Schürer, John C. Braisted, Noel Southall, Mark R. Southern, T. D. Y. Chung, Steve Brudz, C. Tanega, Stuart L. Schreiber, Joshua A. Bittker, Rajarshi Guha, Paul A. Clemons:
BioAssay Research Database (BARD): chemical biology and probe-development enabled by structured metadata and result types. Nucleic Acids Res. 43(Database-Issue): 1163-1170 (2015) - 2014
- [j28]Rajarshi Guha, José L. Medina-Franco:
On the validity versus utility of activity landscapes: are all activity cliffs statistically significant? J. Cheminformatics 6(1): 11 (2014) - 2012
- [j27]Jörg K. Wegner, Aaron D. Sterling, Rajarshi Guha, Andreas Bender, Jean-Loup Faulon, Janna Hastings, Noel M. O'Boyle, John P. Overington, Herman van Vlijmen, Egon L. Willighagen:
Cheminformatics. Commun. ACM 55(11): 65-75 (2012) - [j26]Rajarshi Guha, Gary Wiggins, David J. Wild, Mu-Hyun Baik, Marlon E. Pierce, Geoffrey Charles Fox:
Improving Usability and Accessibility of Cheminformatics Tools for Chemists through Cyberinfrastructure and Education. Silico Biol. 11(1-2): 41-60 (2012) - [j25]Rajarshi Guha:
Exploring Uncharted Territories: Predicting Activity Clis in Structure-Activity Landscapes. J. Chem. Inf. Model. 52(8): 2181-2191 (2012) - 2011
- [j24]Noel M. O'Boyle, Rajarshi Guha, Egon L. Willighagen, Sam E. Adams, Jonathan Alvarsson, Jean-Claude Bradley, Igor V. Filippov, Robert M. Hanson, Marcus D. Hanwell, Geoffrey R. Hutchison, Craig A. James, Nina Jeliazkova, Andrew S. I. D. Lang, Karol M. Langner, David C. Lonie, Daniel M. Lowe, Jérôme Pansanel, Dmitry Pavlov, Ola Spjuth, Christoph Steinbeck, Adam L. Tenderholt, Kevin J. Theisen, Peter Murray-Rust:
Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on. J. Cheminformatics 3: 37 (2011) - 2010
- [j23]Ola Spjuth, Egon L. Willighagen, Rajarshi Guha, Martin Eklund, Jarl E. S. Wikberg:
Towards interoperable and reproducible QSAR analyses: Exchange of datasets. J. Cheminformatics 2: 5 (2010) - [j22]Debarchana Ghosh, Rajarshi Guha:
Use of genetic algorithm and neural network approaches for risk factor selection: A case study of West Nile virus dynamics in an urban environment. Comput. Environ. Urban Syst. 34(3): 189-203 (2010) - [c2]Debarchana Ghosh, Rajarshi Guha:
A Risk Factor Analysis of West Nile Virus: Extraction of Relationships from a Neural-Network Model. SBP 2010: 208-217
2000 – 2009
- 2009
- [j21]Narender Singh, Rajarshi Guha, Marc A. Giulianotti, Clemencia Pinilla, Richard A. Houghten, José L. Medina-Franco:
Chemoinformatic Analysis of Combinatorial Libraries, Drugs, Natural Products, and Molecular Libraries Small Molecule Repository. J. Chem. Inf. Model. 49(4): 1010-1024 (2009) - [j20]Bin Chen, David J. Wild, Rajarshi Guha:
PubChem as a Source of Polypharmacology. J. Chem. Inf. Model. 49(9): 2044-2055 (2009) - 2008
- [j19]Rajarshi Guha, Stephan C. Schürer:
Utilizing high throughput screening data for predictive toxicology models: protocols and application to MLSCN assays. J. Comput. Aided Mol. Des. 22(6-7): 367-384 (2008) - [j18]Rajarshi Guha:
On the interpretation and interpretability of quantitative structure-activity relationship models. J. Comput. Aided Mol. Des. 22(12): 857-871 (2008) - [j17]Rajarshi Guha:
Flexible Web Service Infrastructure for the Development and Deployment of Predictive Models. J. Chem. Inf. Model. 48(2): 456-464 (2008) - [j16]Rajarshi Guha, John H. Van Drie:
Structure-Activity Landscape Index: Identifying and Quantifying Activity Cliffs. J. Chem. Inf. Model. 48(3): 646-658 (2008) - [j15]Rajarshi Guha, John H. Van Drie:
Assessing How Well a Modeling Protocol Captures a Structure-Activity Landscape. J. Chem. Inf. Model. 48(8): 1716-1728 (2008) - [c1]Kang-Seok Kim, Marlon E. Pierce, Rajarshi Guha:
SQMD: Architecture for Scalable, Distributed Database System Built on Virtual Private Servers. eScience 2008: 658-665 - 2007
- [j14]Egon L. Willighagen, Noel M. O'Boyle, Harini Gopalakrishnan, Dazhi Jiao, Rajarshi Guha, Christoph Steinbeck, David J. Wild:
Userscripts for the Life Sciences. BMC Bioinform. 8 (2007) - [j13]Debojyoti Dutta, Rajarshi Guha, David J. Wild, Ting Chen:
Ensemble Feature Selection: Consistent Descriptor Subsets for Multiple QSAR Models. J. Chem. Inf. Model. 47(3): 989-997 (2007) - [j12]Xiao Dong, Kevin E. Gilbert, Rajarshi Guha, Randy W. Heiland, Jungkee Kim, Marlon E. Pierce, Geoffrey Charles Fox, David J. Wild:
Web Service Infrastructure for Chemoinformatics. J. Chem. Inf. Model. 47(4): 1303-1307 (2007) - [j11]Rajarshi Guha, Debojyoti Dutta, David J. Wild, Ting Chen:
Counting Clusters Using R-NN Curves. J. Chem. Inf. Model. 47(4): 1308-1318 (2007) - [j10]Huijun Wang, Jonathan Klinginsmith, Xiao Dong, Adam C. Lee, Rajarshi Guha, Yuqing Wu, Gordon M. Crippen, David J. Wild:
Chemical Data Mining of the NCI Human Tumor Cell Line Database. J. Chem. Inf. Model. 47(6): 2063-2076 (2007) - 2006
- [j9]Debojyoti Dutta, Rajarshi Guha, Peter C. Jurs, Ting Chen:
Scalable Partitioning and Exploration of Chemical Spaces Using Geometric Hashing. J. Chem. Inf. Model. 46(1): 321-333 (2006) - [j8]Rajarshi Guha, Michael T. Howard, Geoffrey R. Hutchison, Peter Murray-Rust, Henry S. Rzepa, Christoph Steinbeck, Jörg K. Wegner, Egon L. Willighagen:
The Blue Obelisk-Interoperability in Chemical Informatics. J. Chem. Inf. Model. 46(3): 991-998 (2006) - [j7]Rajarshi Guha, Debojyoti Dutta, Peter C. Jurs, Ting Chen:
R-NN Curves: An Intuitive Approach to Outlier Detection Using a Distance Based Method. J. Chem. Inf. Model. 46(4): 1713-1722 (2006) - [j6]Rajarshi Guha, Debojyoti Dutta, Peter C. Jurs, Ting Chen:
Local Lazy Regression: Making Use of the Neighborhood to Improve QSAR Predictions. J. Chem. Inf. Model. 46(4): 1836-1847 (2006) - 2005
- [j5]Rajarshi Guha, Peter C. Jurs:
Determining the Validity of a QSAR Model - A Classification Approach. J. Chem. Inf. Model. 45(1): 65-73 (2005) - [j4]Rajarshi Guha, Peter C. Jurs:
Interpreting Computational Neural Network QSAR Models: A Measure of Descriptor Importance. J. Chem. Inf. Model. 45(3): 800-806 (2005) - [j3]Rajarshi Guha, David T. Stanton, Peter C. Jurs:
Interpreting Computational Neural Network Quantitative Structure-Activity Relationship Models: A Detailed Interpretation of the Weights and Biases. J. Chem. Inf. Model. 45(4): 1109-1121 (2005) - 2004
- [j2]Rajarshi Guha, Peter C. Jurs:
Development of QSAR Models To Predict and Interpret the Biological Activity of Artemisinin Analogues. J. Chem. Inf. Model. 44(4): 1440-1449 (2004) - [j1]Rajarshi Guha, Peter C. Jurs:
Development of Linear, Ensemble, and Nonlinear Models for the Prediction and Interpretation of the Biological Activity of a Set of PDGFR Inhibitors. J. Chem. Inf. Model. 44(6): 2179-2189 (2004)
Coauthor Index
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