VisualiSAR: a Web-based application for clustering, structure browsing, and structure–activity relationship study

Hierarchical Grouping to Optimize an Objective Function

Joe H. Ward · Journal of the American Statistical Association · 1963 · 18.8K citations

Mathematical Programming, Complete Hierarchical Structure, Objective Function +14

Hierarchical Grouping to Optimize an Objective Function

Joe H. Ward · Journal of the American Statistical Association · 1963 · 3.2K citations

Mathematical Programming, Complete Hierarchical Structure, Objective Function +14

Chemical Similarity Searching

Peter Willett, John M. Barnard, Geoffrey M. Downs · Journal of Chemical Information and Computer Sciences · 1998 · 1.8K citations

Bioorganic Chemistry, Engineering, Chemical Analysis +16

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

Robert D. Brown, Yvonne C. Martin · Journal of Chemical Information and Computer Sciences · 1996 · 632 citations

Engineering, Hit Identification, Compound Selection +30

An automated approach for clustering an ensemble of NMR-derived protein structures into conformationally related subfamilies

Lawrence A. Kelley, Stephen P. Gardner, Michael J. Sutcliffe · Protein Engineering Design and Selection · 1996 · 499 citations

Nmr-derived Protein, Biomolecular Structure Prediction, Protein Folding +15