A Software-Aided Approach to Reducing the Synthetic Burdens of Lead Structure Optimization
Poster Nov 23, 2006
Sanjivanjit K. Bhal, Karim Kassam and Ed Kolovanov
Following the identification of a lead compound that displays activity and selectivity towards a target, the usual next step is optimization of that lead via slight structural modifications to improve or retain potency while simultaneously minimizing liabilities (ADME, toxicity). Achieving this “magic” balance of required properties for a compound to become a drug is a significant challenge. While not claiming to be a complete solution to the lead optimization process, ACD/Structure Design Suite is a software tool that significantly helps the medicinal compounds (from a database of 30,000 substituents), that are expected to produce analogs with improved selected physicochemical properties.
During early drug discovery, the study of metabolism plays an essential role in determining which drug candidates move forward into development and later stages. As an alternative to traditional Data Dependent Acquisition (DDA), the use of MSE/All Ions Fragmentation (AIF) has become common in metabolite identification workflows for the analysis of metabolic hot spots. Here we present a solution for analysis of MSE/AlF in metID studies.READ MORE