Using the cocrystallized ligand (in yellow) to define the binding site of TN16-tubulin complex (PDB 3HKD), the docked pose of a potent ABI-III compound 6a (in green) was predicted by Glide. Stabilizing hydrogen bonds are shown as dashed yellow lines.
Glide: A complete solution for ligand-receptor docking
Glide offers the full spectrum of speed and accuracy from high-throughput virtual screening of millions of compounds to extremely accurate binding mode predictions, providing consistently high enrichment at every level.
The Advantages of Computational Docking
The widespread use of combinatorial chemistry and high-throughput screening (HTS) in the pharmaceutical and biotechnology industries means that large numbers of compounds can now routinely be investigated for biological activity. However, screening large chemical libraries remains an expensive and time-consuming process, with significant rates of both false positives and false negatives.
High-speed computational methods can now enrich the fraction of suitable lead candidates in a chemical database, thereby creating the potential to greatly enhance productivity and dramatically reduce drug development costs. With an ever increasing number of drug discovery projects having access to high-resolution crystal structures of their targets, high-performance ligand-receptor docking is the clear computational strategy of choice to augment and accelerate structure-based drug design.
Download the Schrödinger Suite now to try out the software.