Structure-based lead optimization

Knowing Inhibition Modality Is Important for Structure-Based Lead Optimization... 

Fig. 10.6 Structure-based lead optimization. Structure-based optimization of the initial fragment hit (AT381) allows affinity to be rapidly and efficiently built-up using focused chemical synthesis. The resulting compound (AT3851) is a potent inhibitor of CDK2 and has good physicochemical properties and shows cell-based activity against a variety of cancer cell lines.

Guimaraes, C.R.W., Cardozo, M. MM-GB/SA rescoring of docking poses in structure-based lead optimization. J. Chem. Inf. Model. 2008, 48, 958-70. 

TABLE 30.4 Some Selected Examples of Structure-based Lead Optimization n... 

Joseph-McCarthy, D. Structure-based lead optimization. Ann. Reports Comp. Chem. 2005, 1,169-83. 

Pearce BC et al (2009) E-novo an automated workflow for efficient structure-based lead optimization. J Chem Inf Model 49(7) 1797-1809... 

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