2006 |
21 | EE | Jeffrey W. Godden,
Jürgen Bajorath:
A Distance Function for Retrieval of Active Molecules from Complex Chemical Space Representations.
Journal of Chemical Information and Modeling 46(3): 1094-1097 (2006) |
2005 |
20 | EE | Jeffrey W. Godden,
Florence L. Stahura,
Jürgen Bajorath:
Anatomy of Fingerprint Search Calculations on Structurally Diverse Sets of Active Compounds.
Journal of Chemical Information and Modeling 45(6): 1812-1819 (2005) |
2004 |
19 | EE | Jeffrey W. Godden,
John R. Furr,
Ling Xue,
Florence L. Stahura,
Jürgen Bajorath:
Molecular Similarity Analysis and Virtual Screening by Mapping of Consensus Positions in Binary-Transformed Chemical Descriptor Spaces with Variable Dimensionality.
Journal of Chemical Information and Modeling 44(1): 21-29 (2004) |
18 | EE | Ling Xue,
Jeffrey W. Godden,
Florence L. Stahura,
Jürgen Bajorath:
Similarity Search Profiles as a Diagnostic Tool for the Analysis of Virtual Screening Calculations.
Journal of Chemical Information and Modeling 44(4): 1275-1281 (2004) |
2003 |
17 | EE | Jeffrey W. Godden,
John R. Furr,
Jürgen Bajorath:
Recursive Median Partitioning for Virtual Screening of Large Databases.
Journal of Chemical Information and Computer Sciences 43(1): 182-188 (2003) |
16 | EE | Ling Xue,
Jeffrey W. Godden,
Florence L. Stahura,
Jürgen Bajorath:
Design and Evaluation of a Molecular Fingerprint Involving the Transformation of Property Descriptor Values into a Binary Classification Scheme.
Journal of Chemical Information and Computer Sciences 43(4): 1151-1157 (2003) |
15 | EE | Ling Xue,
Jeffrey W. Godden,
Florence L. Stahura,
Jürgen Bajorath:
Profile Scaling Increases the Similarity Search Performance of Molecular Fingerprints Containing Numerical Descriptors and Structural Keys.
Journal of Chemical Information and Computer Sciences 43(4): 1218-1225 (2003) |
2002 |
14 | EE | Jeffrey W. Godden,
Jürgen Bajorath:
Chemical Descriptors with Distinct Levels of Information Content and Varying Sensitivity to Differences between Selected Compound Databases Identified by SE-DSE Analysis.
Journal of Chemical Information and Computer Sciences 42(1): 87-93 (2002) |
13 | EE | Florence L. Stahura,
Jeffrey W. Godden,
Jürgen Bajorath:
Differential Shannon Entropy Analysis Identifies Molecular Property Descriptors that Predict Aqueous Solubility of Synthetic Compounds with High Accuracy in Binary QSAR Calculations.
Journal of Chemical Information and Computer Sciences 42(3): 550-558 (2002) |
12 | EE | Jeffrey W. Godden,
Ling Xue,
Douglas B. Kitchen,
Florence L. Stahura,
E. James Schermerhorn,
Jürgen Bajorath:
Median Partitioning: A Novel Method for the Selection of Representative Subsets from Large Compound Pools.
Journal of Chemical Information and Computer Sciences 42(4): 885-893 (2002) |
11 | EE | Jeffrey W. Godden,
Ling Xue,
Jürgen Bajorath:
Classification of Biologically Active Compounds by Median Partitioning.
Journal of Chemical Information and Computer Sciences 42(5): 1263-1269 (2002) |
2001 |
10 | EE | Ling Xue,
Florence L. Stahura,
Jeffrey W. Godden,
Jürgen Bajorath:
Mini-fingerprints Detect Similar Activity of Receptor Ligands Previously Recognized Only by Three-Dimensional Pharmacophore-Based Methods.
Journal of Chemical Information and Computer Sciences 41(2): 394-401 (2001) |
9 | EE | Ling Xue,
Florence L. Stahura,
Jeffrey W. Godden,
Jürgen Bajorath:
Fingerprint Scaling Increases the Probability of Identifying Molecules with Similar Activity in Virtual Screening Calculations.
Journal of Chemical Information and Computer Sciences 41(3): 746-753 (2001) |
8 | EE | Jeffrey W. Godden,
Jürgen Bajorath:
Differential Shannon Entropy as a Sensitive Measure of Differences in Database Variability of Molecular Descriptors.
Journal of Chemical Information and Computer Sciences 41(4): 1060-1066 (2001) |
2000 |
7 | EE | Jeffrey W. Godden,
Ling Xue,
Jürgen Bajorath:
Combinatorial Preferences Affect Molecular Similarity/Diversity Calculations Using Binary Fingerprints and Tanimoto Coefficients.
Journal of Chemical Information and Computer Sciences 40(1): 163-166 (2000) |
6 | EE | Jeffrey W. Godden,
Florence L. Stahura,
Jürgen Bajorath:
Variability of Molecular Descriptors in Compound Databases Revealed by Shannon Entropy Calculations.
Journal of Chemical Information and Computer Sciences 40(3): 796-800 (2000) |
5 | EE | Ling Xue,
Jeffrey W. Godden,
Jürgen Bajorath:
Evaluation of Descriptors and Mini-Fingerprints for the Identification of Molecules with Similar Activity.
Journal of Chemical Information and Computer Sciences 40(5): 1227-1234 (2000) |
4 | EE | Florence L. Stahura,
Jeffrey W. Godden,
Ling Xue,
Jürgen Bajorath:
Distinguishing between Natural Products and Synthetic Molecules by Descriptor Shannon Entropy Analysis and Binary QSAR Calculations.
Journal of Chemical Information and Computer Sciences 40(5): 1245-1252 (2000) |
1999 |
3 | EE | Ling Xue,
Jeffrey W. Godden,
Hua Gao,
Jürgen Bajorath:
Identification of a Preferred Set of Molecular Descriptors for Compound Classification Based on Principal Component Analysis.
Journal of Chemical Information and Computer Sciences 39(4): 699-704 (1999) |
2 | EE | Ling Xue,
Jeffrey W. Godden,
Jürgen Bajorath:
Database Searching for Compounds with Similar Biological Activity Using Short Binary Bit String Representations of Molecules.
Journal of Chemical Information and Computer Sciences 39(5): 881-886 (1999) |
1 | EE | Jeffrey W. Godden,
Florence L. Stahura,
Jürgen Bajorath:
Statistical analysis of computational docking of large compound data bases to distinct protein binding sites.
Journal of Computational Chemistry 20(15): 1634-1643 (1999) |