Measuring CAMD technique performance: A virtual screening case study in the design of validation experiments

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

Raymond E. Carhart, Dennis H. Smith, R. Venkataraghavan · Journal of Chemical Information and Computer Sciences · 1985 · 1.1K citations

Natural Sciences, Chemistry, Computational Chemistry +12

Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection

Alexander Golbraikh, Alexander Tropsha · Journal of Computer-Aided Molecular Design · 2002 · 493 citations

Pharmacy, Medicinal Chemistry, Pharmacology +15

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

Jonathan Mason, Isabelle Morize, Paul R. Menard et al. · Journal of Medicinal Chemistry · 1999 · 376 citations · Full text

Pharmacy, Medicinal Chemistry, Pharmacology +17

Feature trees: A new molecular similarity measure based on tree matching

Matthias Rarey, Jonathan S. Dixon · Journal of Computer-Aided Molecular Design · 1998 · 328 citations

Pharmacy, Bioinformatics, Computational Biology +10

Validation of QSAR's

Svante Wold · Quantitative Structure-Activity Relationships · 1991 · 288 citations · Full text