Molecular fragmentation and synthesis

The trend in library design for virtual screening has shifted to produce screening collections specifically tailored to modulate the function of a particular target or a protein family. In collaboration with Supratik Mukhopadhyay, we developed eMolFrag, a new software to decompose organic compounds into non-redundant fragments retaining molecular connectivity information. These building blocks can subsequently be employed by eSynth, an exhaustive graph-based search algorithm to computationally synthesize new compounds. Based on a small set of already developed bioactives, this approach is capable of generating diverse collections of molecules with the desired activity profiles.