Scoring functions for docking

In the fields of computational chemistry and molecular modelling, scoring functions are fast approximate mathematical methods used to predict the… (More)
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Highly Cited
2011
Highly Cited
2011
We introduce the new knowledge-based scoring function DSX that consists of distance-dependent pair potentials, novel torsion… (More)
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2010
2010
A dataset of protein-drug complexes with experimental binding energy and crystal structure were analyzed and the performance of… (More)
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2010
2010
A good scoring function is essential for molecular docking computations. In conventional scoring functions, energy terms modeling… (More)
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Highly Cited
2009
Highly Cited
2009
AutoDock Vina, a new program for molecular docking and virtual screening, is presented. AutoDock Vina achieves an approximately… (More)
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Highly Cited
2009
Highly Cited
2009
Scoring functions are widely applied to the evaluation of protein-ligand binding in structure-based drug design. We have… (More)
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2008
2008
Empirical scoring functions used in protein-ligand docking calculations are typically trained on a dataset of complexes with… (More)
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2005
2005
We present a docking method that uses a scoring function for protein-ligand docking that is designed to maximize the docking… (More)
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Highly Cited
2005
Highly Cited
2005
MOTIVATION Virtual screening of molecular compound libraries is a potentially powerful and inexpensive method for the discovery… (More)
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Highly Cited
2002
Highly Cited
2002
New empirical scoring functions have been developed to estimate the binding affinity of a given protein-ligand complex with known… (More)
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Highly Cited
2001
Highly Cited
2001
It has been reported recently that consensus scoring, which combines multiple scoring functions in binding affinity estimation… (More)
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