A family of phosphodiesterase inhibitors discovered by cocrystallography and scaffold-based drug design

Crystallography & NMR System: A New Software Suite for Macromolecular Structure Determination

Axel T. Brünger, Paul D. Adams, G. Marius Clore et al. · Acta Crystallographica Section D Biological Crystallography · 1998 · 15.8K citations

Natural Sciences, Biophysics, Chemistry +17

A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules

Wendy D. Cornell, Piotr Cieplak, Christopher I. Bayly et al. · Journal of the American Chemical Society · 1995 · 13.1K citations

Natural Sciences, Biochemistry, Biophysics +17

Improved methods for building protein models in electron density maps and the location of errors in these models

T. Alwyn Jones, Jin-yu Zou, Sandra W. Cowan et al. · Acta Crystallographica Section A Foundations of Crystallography · 1991 · 12.7K citations

Life Sciences, Biochemistry, Biomolecular Modeling +16

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

Christopher A. Lipinski, Franco Lombardo, Beryl W. Dominy et al. · Advanced Drug Delivery Reviews · 1997 · 11.2K citations

Pharmacy, Pharmacokinetics, Pharmacology +16

Discovering High-Affinity Ligands for Proteins: SAR by NMR

Suzanne B. Shuker, Philip J. Hajduk, Robert Meadows et al. · Science · 1996 · 2K citations

Pharmacy, Medicinal Chemistry, Pharmacology +14