Analysis and optimization of structure-based virtual screening protocols

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Biological Database, Biochemistry, Structural Bioinformatics +12

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

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Physics, Electron Spectroscopy, Natural Sciences +5

The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structure

Hans-Joachim B�hm · Journal of Computer-Aided Molecular Design · 1994 · 1K citations

Protein-ligand Complex, Binding Constant, Biochemistry +12

A General and Fast Scoring Function for Protein−Ligand Interactions:  A Simplified Potential Approach

Ingo Muegge, Yvonne C. Martin · Journal of Medicinal Chemistry · 1999 · 990 citations

Crystal Structure, Molecular Biology, Protein−ligand Interactions +17

The Design of Leadlike Combinatorial Libraries

Simon J. Teague, A. M. Davis, Paul D. Leeson et al. · Angewandte Chemie International Edition · 1999 · 801 citations

Pharmaceutical Research, Hit Identification, Affinity Enhancement +23