Geometric modeling applications in rational drug design: a survey

Authors:
Hans J. Wolters
Affiliations:
XDx, Inc., South San Francisco, CA
Venue:
Computer Aided Geometric Design - Special issue: Applications of geometric modeling in the life sciences
Year:
2006

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Abstract

Computer aided design methods are starting to gain acceptance in the field of life sciences and drug discovery, thus giving rise to a discipline coined Computer Aided Drug Discovery (CADD). This trend is accompanied by a larger interest in 3-dimensional methods. Traditionally for many applications chemical entities such as proteins and molecules have been regarded as either 2D graphs or sequences of letters (proteins and genome). This survey article will give an overview and historical perspective of the state of the art of geometric modeling as it relates to drug discovery.