2006 |
9 | EE | Debojyoti Dutta,
Rajarshi Guha,
Peter C. Jurs,
Ting Chen:
Scalable Partitioning and Exploration of Chemical Spaces Using Geometric Hashing.
Journal of Chemical Information and Modeling 46(1): 321-333 (2006) |
8 | EE | 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.
Journal of Chemical Information and Modeling 46(3): 991-998 (2006) |
7 | EE | Rajarshi Guha,
Debojyoti Dutta,
Peter C. Jurs,
Ting Chen:
R-NN Curves: An Intuitive Approach to Outlier Detection Using a Distance Based Method.
Journal of Chemical Information and Modeling 46(4): 1713-1722 (2006) |
6 | EE | Rajarshi Guha,
Debojyoti Dutta,
Peter C. Jurs,
Ting Chen:
Local Lazy Regression: Making Use of the Neighborhood to Improve QSAR Predictions.
Journal of Chemical Information and Modeling 46(4): 1836-1847 (2006) |
2005 |
5 | EE | Rajarshi Guha,
Peter C. Jurs:
Determining the Validity of a QSAR Model - A Classification Approach.
Journal of Chemical Information and Modeling 45(1): 65-73 (2005) |
4 | EE | Rajarshi Guha,
Peter C. Jurs:
Interpreting Computational Neural Network QSAR Models: A Measure of Descriptor Importance.
Journal of Chemical Information and Modeling 45(3): 800-806 (2005) |
3 | EE | 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.
Journal of Chemical Information and Modeling 45(4): 1109-1121 (2005) |
2004 |
2 | EE | Rajarshi Guha,
Peter C. Jurs:
Development of QSAR Models To Predict and Interpret the Biological Activity of Artemisinin Analogues.
Journal of Chemical Information and Modeling 44(4): 1440-1449 (2004) |
1 | EE | 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.
Journal of Chemical Information and Modeling 44(6): 2179-2189 (2004) |