Welcome to the Lehigh Informatics Lab

Proteins are machines with hundreds of interacting parts.  Discovering the subset of parts that governs specificity requires a combinatorial space of candidates to be narrowed down to a practical few, for biochemical testing.  That narrowing process, an essential part of structural biology, protein engineering, and drug design, depends substantially on the visual analysis of protein structures by human experts.  Human cognitive capacities have strained at this task for decades, because the subtle mechanisms that drive specificity arise from diverse parts of protein structure and varying biophysical phenomena.  As protein structures become more numerous, and as structure prediction software becomes more accurate, investigators are increasingly able to examine structural variation among hundreds or thousands of related structures -- variations that could, for example, explain how differences in specificity organize systems of molecules -- but the objective examination of so much geometric and biophysical data is beyond human abilities.

The Informatics Lab at Lehigh University designs software that assists scientists in finding the elements of protein structure that influence specificity.  The computational capabilities we seek to develop will find influences on specificity that are too subtle to detect without considering a superhuman number of structures and will point out the biochemical irrelevance of other structural elements, to eliminate unnecessary experimentation.  Furthermore, our software seeks to generate a biophysical rationale to enhance intuition and point to how verification experiments can be designed.  These efforts fall under our general goal to enhance our cognitive capacity to understand and redesign the immense space of influences on binding specificity.