|Date||Monday, Septmeber 17, 2018|
|Time||12:30 – 15:00|
|Venue||Kallipateira Meeting Hall, Grand Hotel Palace, Thessaloniki|
Flexible Compound Library Enumerations: Expanding hits into novel chemical space
Exploration of chemical space is an integral part of drug discovery, and in this workshop, we will explore Schrödinger's latest enumeration capabilities. We will show how they can support you in various design objectives ranging from R-group or core optimization to finding bioisosteres and expanding chemical space prior to virtual screening campaigns. Bioisostere and R-group enumeration using custom or predefined isosteres and libraries. Hit expansion workflow for identifying compounds that are structurally related to a set of probe molecules. PathFinder and reaction-based enumeration to rapidly generate idea molecules with significant diversity and high probability of being synthesizable.