Intelligent library design for protein families and beyond

Finding interesting hits against the plethora of potentially ‘useful’ new protein targets is still a significant challenge despite the growing list of techniques for detection and hit generation paradigms.

For example: high throughput screening of diverse compounds, fragment based drug discovery, crystallography and NMR driven Structure based drug discovery, plasmon resonance protein ligand binding detection and phenotypic screening to mention a few.

There are also important and efficient computational chemistry techniques such as structure or ligand based high throughput virtual screening but also low throughput scaffold hopping and iterative de-novo design for fast followers. Amongst these, rationale design of compounds remains an important and useful technique for providing useful starting chemistry, particularly where either ligand or protein information exists. I presented an overview of library design at CDDD in Verona. My presentation covered an extensive chemogenomic approach for GPCR library design and the use of Cresset’s cutting edge field based software for ligand gated ion channel library design, both of which were published recently in peer reviewed articles. You can view my presentation below.