Development of QSAR Models To Predict and Interpret the Biological Activity of Artemisinin Analogues. - Rajarshi Guha; Peter C. Jurs (J. Chem. Inf. Model., 2004)

Development of Linear, Ensemble, and Nonlinear Models for the Prediction and Interpretation of the Biological Activity of a Set of PDGFR Inhibitors. - Rajarshi Guha; Peter C. Jurs (J. Chem. Inf. Model., 2004)

Determining the Validity of a QSAR Model - A Classification Approach. - Rajarshi Guha; Peter C. Jurs (J. Chem. Inf. Model., 2005)

Interpreting Computational Neural Network QSAR Models: A Measure of Descriptor Importance. - Rajarshi Guha; Peter C. Jurs (J. Chem. Inf. Model., 2005)

Interpreting Computational Neural Network Quantitative Structure-Activity Relationship Models: A Detailed Interpretation of the Weights and Biases. - Rajarshi Guha; David T. Stanton; Peter C. Jurs (J. Chem. Inf. Model., 2005)

Scalable Partitioning and Exploration of Chemical Spaces Using Geometric Hashing. - Debojyoti Dutta; Rajarshi Guha; Peter C. Jurs; Ting Chen (J. Chem. Inf. Model., 2006)

R-NN Curves: An Intuitive Approach to Outlier Detection Using a Distance Based Method. - Rajarshi Guha; Debojyoti Dutta; Peter C. Jurs; Ting Chen (J. Chem. Inf. Model., 2006)

Local Lazy Regression: Making Use of the Neighborhood to Improve QSAR Predictions. - Rajarshi Guha; Debojyoti Dutta; Peter C. Jurs; Ting Chen (J. Chem. Inf. Model., 2006)

The Blue Obelisk-Interoperability in Chemical Informatics. - Rajarshi Guha; Michael T. Howard; Geoffrey R. Hutchison; Peter Murray-Rust; Henry S. Rzepa; Christoph Steinbeck; Jörg K. Wegner; Egon L. Willighagen (J. Chem. Inf. Model., 2006)

Userscripts for the Life Sciences. - Egon L. Willighagen; Noel M. O'Boyle; Harini Gopalakrishnan; Dazhi Jiao; Rajarshi Guha; Christoph Steinbeck; David J. Wild 001 (BMC Bioinform., 2007)

Web Service Infrastructure for Chemoinformatics. - Xiao Dong; Kevin E. Gilbert; Rajarshi Guha; Randy W. Heiland; Jungkee Kim; Marlon E. Pierce; Geoffrey Charles Fox; David J. Wild 001 (J. Chem. Inf. Model., 2007)

Ensemble Feature Selection: Consistent Descriptor Subsets for Multiple QSAR Models. - Debojyoti Dutta; Rajarshi Guha; David J. Wild 001; Ting Chen (J. Chem. Inf. Model., 2007)

Counting Clusters Using R-NN Curves. - Rajarshi Guha; Debojyoti Dutta; David J. Wild 001; Ting Chen (J. Chem. Inf. Model., 2007)

Chemical Data Mining of the NCI Human Tumor Cell Line Database. - Huijun Wang; Jonathan Klinginsmith; Xiao Dong; Adam C. Lee; Rajarshi Guha; Yuqing Wu; Gordon M. Crippen; David J. Wild 001 (J. Chem. Inf. Model., 2007)

SQMD: Architecture for Scalable, Distributed Database System Built on Virtual Private Servers. - Kang-Seok Kim; Marlon E. Pierce; Rajarshi Guha (eScience, 2008)

On the interpretation and interpretability of quantitative structure-activity relationship models. - Rajarshi Guha (J. Comput. Aided Mol. Des., 2008)

Utilizing high throughput screening data for predictive toxicology models: protocols and application to MLSCN assays. - Rajarshi Guha; Stephan C. Schürer (J. Comput. Aided Mol. Des., 2008)

Flexible Web Service Infrastructure for the Development and Deployment of Predictive Models. - Rajarshi Guha (J. Chem. Inf. Model., 2008)

Structure-Activity Landscape Index: Identifying and Quantifying Activity Cliffs. - Rajarshi Guha; John H. Van Drie (J. Chem. Inf. Model., 2008)

Assessing How Well a Modeling Protocol Captures a Structure-Activity Landscape. - Rajarshi Guha; John H. Van Drie (J. Chem. Inf. Model., 2008)

PubChem as a Source of Polypharmacology. - Bin Chen 002; David J. Wild 001; Rajarshi Guha (J. Chem. Inf. Model., 2009)

Chemoinformatic Analysis of Combinatorial Libraries, Drugs, Natural Products, and Molecular Libraries Small Molecule Repository. - Narender Singh; Rajarshi Guha; Marc A. Giulianotti; Clemencia Pinilla; Richard A. Houghten; José L. Medina-Franco (J. Chem. Inf. Model., 2009)

A Risk Factor Analysis of West Nile Virus: Extraction of Relationships from a Neural-Network Model. - Debarchana Ghosh; Rajarshi Guha (SBP, 2010)

Towards interoperable and reproducible QSAR analyses: Exchange of datasets. - Ola Spjuth; Egon L. Willighagen; Rajarshi Guha; Martin Eklund; Jarl E. S. Wikberg (J. Cheminformatics, 2010)

Use of genetic algorithm and neural network approaches for risk factor selection: A case study of West Nile virus dynamics in an urban environment. - Debarchana Ghosh; Rajarshi Guha (Comput. Environ. Urban Syst., 2010)

Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on. - 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; et al. (J. Cheminformatics, 2011)

Cheminformatics. - Jörg K. Wegner; Aaron D. Sterling; Rajarshi Guha; Andreas Bender 002; Jean-Loup Faulon; Janna Hastings; Noel M. O'Boyle; John P. Overington; Herman van Vlijmen; Egon L. Willighagen (Commun. ACM, 2012)

Improving Usability and Accessibility of Cheminformatics Tools for Chemists through Cyberinfrastructure and Education. - Rajarshi Guha; Gary Wiggins; David J. Wild 001; Mu-Hyun Baik; Marlon E. Pierce; Geoffrey Charles Fox (Silico Biol., 2012)

Exploring Uncharted Territories: Predicting Activity Clis in Structure-Activity Landscapes. - Rajarshi Guha (J. Chem. Inf. Model., 2012)

On the validity versus utility of activity landscapes: are all activity cliffs statistically significant? - Rajarshi Guha; José L. Medina-Franco (J. Cheminformatics, 2014)

Synergy Maps: exploring compound combinations using network-based visualization. - Richard Lewis 002; Rajarshi Guha; Tamás Korcsmáros; Andreas Bender 002 (J. Cheminformatics, 2015)

BioAssay Research Database (BARD): chemical biology and probe-development enabled by structured metadata and result types. - 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; et al. (Nucleic Acids Res., 2015)

Drug target ontology to classify and integrate drug discovery data. - 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; et al. (J. Biomed. Semant., 2017)

Helping to improve the practice of cheminformatics. - Rajarshi Guha; Egon L. Willighagen (J. Cheminformatics, 2017)

The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching. - Egon L. Willighagen; John W. Mayfield; Jonathan Alvarsson; Arvid Berg; Lars Carlsson; Nina Jeliazkova; Stefan Kuhn 001; Tomás Pluskal; Miquel Rojas-Chertó; Ola Spjuth; Gilleain M. Torrance; Chris T. A. Evelo; et al. (J. Cheminformatics, 2017)

Erratum to: The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching. - Egon L. Willighagen; John W. Mayfield; Jonathan Alvarsson; Arvid Berg; Lars Carlsson; Nina Jeliazkova; Stefan Kuhn 001; Tomás Pluskal; Miquel Rojas-Chertó; Ola Spjuth; Gilleain M. Torrance; Chris T. A. Evelo; et al. (J. Cheminformatics, 2017)

Pharos: Collating protein information to shed light on the druggable genome. - 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; et al. (Nucleic Acids Res., 2017)

Implementing cheminformatics. - Rajarshi Guha (J. Cheminformatics, 2019)

Journal of Cheminformatics, ORCID, and GitHub. - Egon L. Willighagen; Nina Jeliazkova; Rajarshi Guha (J. Cheminformatics, 2019)

Scaffold-Based Analytics: Enabling Hit-to-Lead Decisions by Visualizing Chemical Series Linked across Large Datasets. - Deepak Bandyopadhyay; Constantine Kreatsoulas; Pat G. Brady; Joseph Boyer; Zangdong He; Genaro Scavello; Tyler Peryea; Ajit Jadhav; Dac-Trung Nguyen; Rajarshi Guha (J. Chem. Inf. Model., 2019)

Learning cheminformatics. - Rajarshi Guha; Egon L. Willighagen (J. Cheminformatics, 2020)

Reply to "FAIR chemical structure in the Journal of Cheminformatics". - Rajarshi Guha; Nina Jeliazkova; Egon L. Willighagen; Barbara Zdrazil (J. Cheminformatics, 2021)

What is the role of cheminformatics in a pandemic? - Rajarshi Guha; Egon L. Willighagen; Barbara Zdrazil; Nina Jeliazkova (J. Cheminformatics, 2021)

Diversifying cheminformatics. - Barbara Zdrazil; Rajarshi Guha (J. Cheminformatics, 2022)

Harnessing Shannon entropy-based descriptors in machine learning models to enhance the prediction accuracy of molecular properties. - Rajarshi Guha; Darrell Velegol (J. Cheminformatics, 2023)

A look back at a pilot of the citation typing ontology. - Rajarshi Guha; Barbara Zdrazil; Nina Jeliazkova; Karina Martínez-Mayorga (J. Cheminformatics, 2023)

Improving reproducibility and reusability in the Journal of Cheminformatics. - Charles Tapley Hoyt; Barbara Zdrazil; Rajarshi Guha; Nina Jeliazkova; Karina Martínez-Mayorga; Eva Nittinger (J. Cheminformatics, 2023)

Are new ideas harder to find? A note on incremental research and Journal of Cheminformatics' Scientific Contribution Statement. - Barbara Zdrazil; Rajarshi Guha; Karina Martínez-Mayorga; Nina Jeliazkova (J. Cheminformatics, 2024)