The Use of Scoring Functions in Drug Discovery Applications

Hoffmann-La Roche AG, Pharmaceuticals Division, Chemical Technologies, CH-4070 Basel, Switzerland 

An exponentially growing number of 3D protein structures is available in the public domain. Consequently, the number of projects relying on structural information has increased, and structure-based ligand design is nowadays routinely carried out at all major pharmaceutical companies. The amount of structural knowledge is so large that automated methods are needed to make full use of it. 

Synthetic chemistry has undergone a major change with the introduction of combinatorial and parallel chemistry techniques. There is a continuous trend to move away from the synthesis of individual compounds toward the synthesis of compound libraries, whose members are accessible through the same chemical reaction using different chemical building blocks. 

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Hans-Joachim Bohm and Martin Stahl, The Use of Scoring Functions in Drug Discovery Applications. 

Bohm, H.-J. and Stahl, M. The use of scoring functions in drug discovery applications. Rev. Comput. Chem. 2002, 38,41-87. 

Bohm HJ, Stahl M. The use of scoring function in drug discovery applications. In Lipkowitz KB, Boyd DB, eds. Reviews in Computational Chemistry, vol 18. Weinheim, Germany Wiley VCH, 2002 41-87. 

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