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Shapes of Things: Computer Modeling of Molecular Shape in Drug Discovery

[ Vol. 7 , Issue. 15 ]


Santosh Putta and Paul Beroza   Pages 1514 - 1524 ( 11 )


We review recent advances in computer modeling of molecular shape in drug discovery. We summarize the ways of representing shape computationally, discuss the various means of aligning molecules and shapes, consider the various ways of scoring similarity of shapes, and describe the ways in which these shapes can be used to construct molecular descriptors. Finally, we evaluate the success of these methods to date, suggest when they are best applied, and provide our recommendations for the direction of future work.


Molecular shape, ligand-based design, virtual screening, computer-aided drug design


Telik, Inc., 3165 Porter Dr., Palo Alto, CA 94304 USA.

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