Rationalizing Tight Ligand Binding through Cooperative Interaction Networks. | 8 | 0.78 | 2011 |
Small Molecule Conformational Preferences Derived from Crystal Structure Data. A Medicinal Chemistry Focused Analysis. | 15 | 1.43 | 2008 |
Recore: A Fast and Versatile Method for Scaffold Hopping Based on Small Molecule Crystal Structure Conformations. | 11 | 0.91 | 2007 |
Chemical Fragment Spaces for de novo Design. | 9 | 0.58 | 2007 |
Database Clustering with a Combination of Fingerprint and Maximum Common Substructure Methods. | 8 | 0.59 | 2005 |
Prediction of UV and ESI-MS Signal Intensities. | 0 | 0.34 | 2005 |
Prediction of pKa shifts in proteins using a combination of molecular mechanical and continuum solvent calculations. | 3 | 0.72 | 2004 |
Ensemble methods for classification in cheminformatics. | 18 | 0.86 | 2004 |
A validation study on the practical use of automated de novo design. | 6 | 0.57 | 2002 |
Mapping of proteinase active sites by projection of surface-derived correlation vectors | 2 | 0.41 | 1999 |