The Hidden Component of Size in Two-Dimensional Fragment Descriptors: Side Effects on Sampling in Bioactive Libraries

Concepts and applications of molecular similarity

1990 • 1,312 citations

Atom pairs as molecular features in structure-activity studies: definition and applications

1985 • 952 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

Can We Learn To Distinguish between “Drug-like” and “Nondrug-like” Molecules?

1998 • 470 citations

Artificial intelligence approach to structure-activity studies. Computer automated structure evaluation of biological activity of organic molecules

1984 • 421 citations

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

1997 • 372 citations

On the Properties of Bit String-Based Measures of Chemical Similarity

1998 • 330 citations

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

1997 • 243 citations

A Comparison of Some Measures for the Determination of Inter‐Molecular Structural Similarity Measures of Inter‐Molecular Structural Similarity

1986 • 197 citations

Comparison of algorithms for dissimilarity-based compound selection

1997 • 194 citations

A Fast Algorithm For Selecting Sets Of Dissimilar Molecules From Large Chemical Databases

1995 • 128 citations

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

1998 • 113 citations

Computer code for producing Eh-pH plots of equilibrium chemical systems

1985 • 91 citations

Experimental Designs for Selecting Molecules from Large Chemical Databases

1997 • 88 citations

Bioactive Diversity and Screening Library Selection via Affinity Fingerprinting

1998 • 67 citations

Designing Chemical Libraries for Lead Discovery

1996 • 53 citations

Orbital interactions in some polycycloalkyl halides: a photoelectron spectroscopic study

1984 • 37 citations