Deriving the 3D structure of organic molecules from their infrared spectra

The protein data bank: A computer-based archival file for macromolecular structures

F. C. Bernstein, Thomas F. Koetzle, G. J. B. Williams et al. · Journal of Molecular Biology · 1977 · 8.6K citations

Life Sciences, Biochemistry, Bioinformatics +14

Tables of bond lengths determined by X-ray and neutron diffraction. Part 1. Bond lengths in organic compounds

Frank H. Allen, Olga Kennard, Lee Brammer et al. · Journal of the Chemical Society Perkin Transactions 2 · 1987 · 8K citations

Natural Sciences, Chemistry, Crystal Structure +16

Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges

Johann Gasteiger, Mario Marsili · Tetrahedron · 1980 · 4.1K citations

Natural Sciences, Chemistry, Physics +10

Counterpropagation networks

Robert Hecht-Nielsen · Applied Optics · 1987 · 715 citations

Computing, Computer Science, Mathematics +12

Comparison of Automatic Three-Dimensional Model Builders Using 639 X-ray Structures

Jens Sadowski, Johann Gasteiger, G. Klebe · Journal of Chemical Information and Computer Sciences · 1994 · 644 citations

Natural Sciences, Chemistry, 3D Modeling +9