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Application Filter: Ligand Editing, Alignment and Analysis

Computational drug discovery tools: An insight to the discovery process
Quantum Mechanics
State-of-the-art Quantum Mechanics (QM) calculations for your ligands
Radial Plot
Multiple parameter optimization in a single plot
R-Group Analysis
Explore the variations made on your ligand series and how they impact key compound properties
FieldTemplater™
Decipher the binding mode of your molecules in the absence of crystallographic information
Ligand Alignment
Understand SAR and build models and pharmacophores
Macrocyclization
Drug difficult binding pockets using ligand macrocyclization
Ligand Growing
Pick additional interactions from the active site of your protein
Spark Fragment Databases
An outstanding source of bioisosteres from real chemistry to generate new project ideas
Ligand Linking and Joining
Find linkers from real chemistry to join two ligands
Using Protein-Ligand Interaction Fingerprints to Cluster Your Molecular Data
Molecular fingerprints, which efficiently describe molecular structures and allow rapid comparison of similarity, are particularly valuable...
Flare™ V10 released: Absolute Free Energy Perturbation Calculations, Protein-Protein Docking and more enhanced features
The new Flare release brings new and enhanced scientific features both for computational and medicinal chemists. These include significantly...