Computer-aided ligand design

Martin, Y.C. (1995) Accomplishments and challenges in integrating software for computer-aided ligand design in drug discovery. Perspect. Drug Discovery Des. 3 139-150. 

Douguet, D., Munier-Lehmann, H., Labesse, G., and Pochet, S. (2005) LEA3D a computer-aided ligand design for structure-based drug design. Journal of Medicinal Chemistry, 48, 2457—2468. 

One of the best ways for the computational chemist to influence the drug discovery process is to supply essential information and good ideas, which, when implemented, help drive a pharmaceutical project toward a successful conclusion. In this volume of Reviews of Computational Chemistry, we provide chapters that advance our understanding of the important tools of computational chemistry applicable to computer-aided ligand design. 

Figure 2 Representation of the methodologies of computational chemistry in the edifice of computer-aided ligand design...

The computational methods used in the 1980s focused, like medicinal chemistry, on finding compounds with ever-higher affinity between the ligand and its target receptor. That is why in the past we have advocated use of the term computer-aided ligand design (CALD) rather than How-... 

New York, 1997, Vol. 11, pp. v-x. Preface on Computer Aided Ligand Design. 

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