Neighborhood Behavior of in Silico Structural Spaces with Respect to In Vitro Activity Spaces−A Benchmark for Neighborhood Behavior Assessment of Different in Silico Similarity Metrics

Handbook of Molecular Descriptors

2000 • 4,065 citations

Structural Determination of Paraffin Boiling Points

1947 • 3,851 citations

Chemical Similarity Searching

1998 • 1,712 citations

Highly discriminating distance-based topological index

1982 • 1,037 citations

Electrotopological State Indices for Atom Types: A Novel Combination of Electronic, Topological, and Valence State Information

1995 • 681 citations

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

1996 • 625 citations

Neighborhood Behavior: A Useful Concept for Validation of “Molecular Diversity” Descriptors

1996 • 485 citations

New 4-Point Pharmacophore Method for Molecular Similarity and Diversity Applications: Overview of the Method and Applications, Including a Novel Approach to the Design of Combinatorial Libraries Containing Privileged Substructures

1999 • 377 citations

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

1997 • 372 citations

Prediction of Human Intestinal Absorption of Drug Compounds from Molecular Structure

1998 • 341 citations

Selecting Optimally Diverse Compounds from Structure Databases: A Validation Study of Two-Dimensional and Three-Dimensional Molecular Descriptors

1997 • 243 citations

Diversity Profiling and Design Using 3D Pharmacophores: Pharmacophore-Derived Queries (PDQ)

1996 • 153 citations

Principal components analysis and partial least squares regression

1989 • 126 citations

Comparing 3D Pharmacophore Triplets and 2D Fingerprints for Selecting Diverse Compound Subsets

1999 • 117 citations

Random or Rational Design? Evaluation of Diverse Compound Subsets from Chemical Structure Databases

1998 • 113 citations

Neighborhood Behavior of in Silico Structural Spaces with Respect to in Vitro Activity Spaces−A Novel Understanding of the Molecular Similarity Principle in the Context of Multiple Receptor Binding Profiles

2003 • 77 citations

Measuring Molecular Similarity and Diversity: Total Pharmacophore Diversity

2001 • 45 citations

From Hit to Lead. Combining Two Complementary Methods for Focused Library Design. Application to μ Opiate Ligands

2001 • 38 citations

Derivatives of cis-2-Amino-8-hydroxy-1-methyltetralin: Mixed 5-HT1A-Receptor Agonists and Dopamine D2-Receptor Antagonists

1995 • 34 citations