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

Santosh      Putta; Paul      Beroza

doi:10.2174/156802607782194770

Abstract

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.

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

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Current Topics in Medicinal Chemistry

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

Volume: 7 Issue: 15

Author(s): Santosh Putta and Paul Beroza

Affiliation:

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

Abstract: 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.

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Putta Santosh and Beroza Paul, Shapes of Things: Computer Modeling of Molecular Shape in Drug Discovery, Current Topics in Medicinal Chemistry 2007; 7 (15) . https://dx.doi.org/10.2174/156802607782194770