Automated Lead Optimization of MMP-12 Inhibitors Using a Genetic Algorithm.

ABSTRACT: Traditional lead optimization projects involve long synthesis and testing cycles, favoring extensive structure-activity relationship (SAR) analysis and molecular design steps, in an attempt to limit the number of cycles that a project must run to optimize a development candidate. Microfluidic-based chemistry and biology platforms, with cycle times of minutes rather than weeks, lend themselves to unattended autonomous operation. The bottleneck in the lead optimization process is therefore shifted from synthesis or test to SAR analysis and design. As such, the way is open to an algorithm-directed process, without the need for detailed user data analysis. Here, we present results of two synthesis and screening experiments, undertaken using traditional methodology, to validate a genetic algori

SUBMITTER: Pickett SD 

PROVIDER: S-EPMC4018106 | biostudies-literature | 2011 Jan

REPOSITORIES: biostudies-literature