QUASI: A Novel Method for Simultaneous Superposition of Multiple Flexible Ligands and Virtual Screening Using Partial Similarity. | 5 | 2.86 | 2007 |
The Influence of Variations of Ligand Protonation and Tautomerism on Protein-Ligand Recognition and Binding Energy Landscape. | 3 | 0.58 | 2006 |
Exhaustive de novo Design of Low-Molecular-Weight Fragments Against the ATP-Binding Site of DNA-Gyrase. | 1 | 0.39 | 2006 |
Combinatorial Ligand Design Targeted at Protein Families | 0 | 0.34 | 2005 |
Ligand-protein docking using a quantum stochastic tunneling optimization method. | 1 | 0.35 | 2004 |
The effect of tightly bound water molecules on the structural interpretation of ligand-derived pharmacophore models. | 1 | 0.38 | 2004 |
A validation study on the practical use of automated de novo design. | 6 | 0.57 | 2002 |
A branch-and-bound method for optimal atom-type assignment in de novo ligand design. | 3 | 0.59 | 1998 |
Evaluation of a method for controlling molecular scaffold diversity in de novo ligand design. | 8 | 1.18 | 1997 |