Breast cancer resistance protein (BCRP/ABCG2): New inhibitors and QSAR studies by a 3D linear solvation energy approach

Crystal structure of the Src family tyrosine kinase Hck

Frank Sicheri, Ismail Moarefi, John Kuriyan · Nature · 1997 · 1.2K citations

Life Sciences, Biochemistry, Molecular Biology +14

MMFF VII. Characterization of MMFF94, MMFF94s, and other widely available force fields for conformational energies and for intermolecular-interaction energies and geometries

Thomas A. Halgren · Journal of Computational Chemistry · 1999 · 719 citations

Natural Sciences, Biophysics, Chemistry +13

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

Molecular fields in quantitative structure–permeation relationships: the VolSurf approach

Gabriele Cruciani, Patrizia Crivori, Pierre‐Alain Carrupt et al. · Journal of Molecular Structure THEOCHEM · 2000 · 561 citations

Natural Sciences, Chemistry, Computational Chemistry +15

Structural basis for specificity and potency of a flavonoid inhibitor of human CDK2, a cell cycle kinase.

Walter Filgueira de Azevedo, H J Mueller-Dieckmann, Ursula Schulze‐Gahmen et al. · Proceedings of the National Academy of Sciences · 1996 · 500 citations · Full text

Pharmacy, Medicinal Chemistry, Pharmacology +14