Rapidly assess and step through the hit-to-lead process with minimal expenditure on wet-chemistry
The Hit Expander module of Flare enables rapid exploration of a single hit or lead compound. Starting from a parent structure, Hit Expander automatically generates variants including very small and restricted changes. These can be rapidly triaged by using short relative binding free energy calculations, to get guidance on what positions are likely to lead to improved activity when substituted, and on what types of substitutions are favored.
Evaluation of Hit Expander results can also be performed with QSAR models, Electrostatic Complementarity™ or by visual inspection.
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