A high-performance program for ligand-based drug design
An example pharmacophore model of an angiotensin AT1 antagonist is illustrated. Green spheres map to hydrophobic sites, and ring features map to aromatic groups. The hydrogen bond donor site is represented by a blue sphere and vector arrow to define directionality. The molecule is enclosed by yellow excluded volume spheres to mimic steric hindrance caused by the receptor cavity.
Phase: A high-performance program for ligand-based drug design
Phase is a complete package of pharmacophore modeling tools that offers scientists an unparalleled level of control at each step. Fast, accurate, and highly configurable, Phase is a powerful tool for hit generation and lead hopping.
The Advantages of Pharmacophore Modeling
As researchers continue to search for new targets of therapeutic interest, transmembrane and G-protein coupled receptors are of ever-increasing importance. However, crystal structures for these targets may be impossible to resolve, posing great challenges in rational drug design. Structure-based virtual screening is not an option when the active site geometry is unknown, but assaying an entire library for hits is an inefficient and expensive proposition.
Pharmacophore modeling solves this problem by determining the spatial arrangement of chemical features that confer drug activity toward a target receptor. Having established the chemical space occupied by active ligands, pharmacophore modeling software allows researchers to create 3D structure-activity relationships, screen databases, and generate hits without the benefit of a receptor structure.
Download the Schrödinger Suite now to try out the software.