in silico Lead Optimization

A new paradigm of in silico lead optimization – create or edit a structure and make predictions, real-time. This feature enables studying the variation of properties with:

• Structure modifications
• R-group enumerations
• Diverse compound libraries

Sarchitect allows defining “ideal” Profiles for compounds. This feature allows assigning penalties for violations and weights for properties. These Profiles can be saved and edited.

Running the Profiles outputs scores at compound level, dataset level and chemical series level.