The First Solution: Web Page
Main target is project scientists
Capabilities
- Enter a structure as
- smiles, ChemDraw, Abbott or FCD number
- substructure search of A-file, ACD, or MedChem
- Calculate octanol-water logP (3 methods), pKa (ACD), water solubility (2 methods), permeability & nuisance alerts
- Generate tautomers, ionization states, and CONCORD 3D structures
- Identify similar molecules with measured values to compare observed vs. calculated
- Provide verbose and table output for export