Molecular diversity: how we measure it? Has it lived up to its promise?

A geometric approach to macromolecule-ligand interactions

1982 • 2,146 citations

Discovering High-Affinity Ligands for Proteins: SAR by NMR

1996 • 1,986 citations

A General and Fast Scoring Function for Protein−Ligand Interactions: A Simplified Potential Approach

1999 • 978 citations

The computer program LUDI: A new method for the de novo design of enzyme inhibitors

1992 • 821 citations

Use of Structure−Activity Data To Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection

1996 • 625 citations

The Information Content of 2D and 3D Structural Descriptors Relevant to Ligand-Receptor Binding

1997 • 372 citations

Combinatorial chemistry and molecular diversity in drug discovery

1998 • 137 citations

Combinatorial chemistry and molecular diversity in drug discovery

1998 • 125 citations

Evaluation of PMF Scoring in Docking Weak Ligands to the FK506 Binding Protein

1999 • 120 citations

Designing Combinatorial Library Mixtures Using a Genetic Algorithm

1997 • 92 citations

Computational methods in molecular diversity and combinatorial chemistry

1998 • 72 citations

Validated Descriptors for Diversity Measurements and Optimization

1998 • 12 citations