Chair Ismail YALCIN Ankara University - Turkey
Co-Chairs Anna TSANTILI N.K. Uni. of Athens - Greece Esin AKI-YALCIN Ankara University - Turkey
Symposium Secretariat Sinan SENEM
  • Birlik Mah. 457. Sokak 29/2 Cankaya - Ankara/TURKEY
  • Phone : +90 312 447 84 92
  • Fax : +90 312 447 84 02
  • info@euroqsar2018.org

Post Congress

Schrödinger Workshop Page

Workshop Information
Organizer Schrödinger GmbH
Date Monday, Septmeber 17, 2018
Time 12:30 – 15:00
Venue Kallipateira Meeting Hall, Grand Hotel Palace, Thessaloniki

Abstract

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.

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