Ligand Designer
Intuitive, interactive 3D ligand design for hit-to-lead and lead optimization
Ligand Designer provides powerful, yet easy to use 3D visualization and ligand building capability that is scientifically proven while making it fun to design ligand modifications in 2D or 3D and see how those changes are likely to impact protein-ligand complex structures. Cutting through the complexity of visualizing 3D information, the Ligand Designer uses concepts from Augmented Reality to enable you to layer relevant information including a novel grow space to quickly recognize where ligand modifications are most desirable.
The Ligand Designer democratizes the 3D design process by putting the power of common medicinal chemistry tactics at your fingertips.
Automated expert tools for chemists to easily design and evaluate ideas
Benefits of Ligand Designer to Design and Evaluate Ideas
GUIDED DESIGN
DESIGN YOUR WAY
AUTOMATED EXPERT TOOLS
TAILOR CHEMISTRY TO YOUR PROJECT
POWERFUL BUILT-IN TECHNOLOGY
A MAP TO STABLE WATERS
Overview of Ligand Designer
Additional Workflows
Training Materials
Forming Protein-Ligand Interactions with the Ligand Designer
In this tutorial you will learn how to use the Ligand Designer to optimize a hit molecule with protein-ligand interactions
WaterMap-Guided Lead Optimization with the Ligand Designer
In this tutorial, you will learn how to use the Ligand Designer to optimize a hit molecule using WaterMap- guided lead optimization.
Publications
Docking performance of the glide program as evaluated on the Astex and DUD datasets: a complete set of glide SP results and selected results for a new scoring function integrating WaterMap and glide
Repasky, M.P.; Murphy, R.B.; Banks, J.L.; Greenwood, J.R.; Tu- bert-Brohman, I.; Bhat, S.; Friesner, R.A.,S.B.; Troast, D.M.; Abel, R.; Friesner, R.A.
Calculating Water Thermodynamics in the Binding Site of Proteins— Applications of WaterMap to Drug Discovery
Cappel, D.; Sherman, W.; Beuming, T.
Reaction-based Enumeration, Active Learning, and Free Energy Calculations to Rapidly Explore Synthetically Tractable Chemical Space and Optimize Potency of Cyclin Dependent Kinase 2 Inhibitors
Konze, K.; Bos, P.; Dahlgren, M.; Leswing, K.; Tubert- Brohman, I.; Bortolato, A.; Robbason, B.; Abel, R.; Bhat, S.