Presentation: 4A04

Establishing quantitative relationships between molecular structure and broad biological effects has been a long standing challenge in science. Up until a short time ago, no method existed for forecasting broad biological activity profiles of medicinal agents even within narrow boundaries of structurally similar molecules. However, we recently discovered a method that will lead to the more accurate assessment of compound liabilities. Here we describe:
1) The premise for developing a research study to show that biological activity results from the capacity of small organic molecules to modulate the activity of the proteome.
2) Understand the descriptor sets that can be developed for measuring and quantifying molecular activity.
3) Determine a process to sort molecules by using biospectra comparisons that do not require knowledge of a molecule’s putative drug targets.
4) Evaluate the ability of this method to predict simultaneous interactions of new molecules with multiple proteins.

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