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Rajarshi Guha
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2020 – today
- 2024
- [j46]Barbara Zdrazil
, Rajarshi Guha
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
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
Improving reproducibility and reusability in the Journal of Cheminformatics. J. Cheminformatics 15(1): 62 (2023) - 2022
- [j42]Barbara Zdrazil
Diversifying cheminformatics. J. Cheminformatics 14(1): 25 (2022) - 2021
- [j41]Rajarshi Guha
What is the role of cheminformatics in a pandemic? J. Cheminformatics 13(1): 16 (2021) - [j40]Rajarshi Guha
Reply to "FAIR chemical structure in the Journal of Cheminformatics". J. Cheminformatics 13(1): 49 (2021) - 2020
- [j39]Rajarshi Guha
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
Journal of Cheminformatics, ORCID, and GitHub. J. Cheminformatics 11(1): 44:1-44:2 (2019) - [j36]Deepak Bandyopadhyay
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
Drug target ontology to classify and integrate drug discovery data. J. Biomed. Semant. 8(1): 50:1-50:16 (2017) - [j34]Egon L. Willighagen
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
Helping to improve the practice of cheminformatics. J. Cheminformatics 9(1): 40:1-40:2 (2017) - [j32]Egon L. Willighagen
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
Pharos: Collating protein information to shed light on the druggable genome. Nucleic Acids Res. 45(Database-Issue): D995-D1002 (2017) - 2015
- [j30]Richard Lewis
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
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
Cheminformatics. Commun. ACM 55(11): 65-75 (2012) - [j26]Rajarshi Guha, Gary Wiggins, David J. Wild, Mu-Hyun Baik
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
Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on. J. Cheminformatics 3: 37 (2011) - 2010
- [j23]Ola Spjuth
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
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
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
SQMD: Architecture for Scalable, Distributed Database System Built on Virtual Private Servers. eScience 2008: 658-665 - 2007
- [j14]Egon L. Willighagen
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
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
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)
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