How does Optibrium protect customer data?
The age of data The internet has transformed the way the world does business. As hardware and software have evolved,…
The internal conformational strain incurred by ligands upon binding a target site has a critical impact on binding affinity, and expectations about the magnitude of ligand strain guide conformational search protocols.
Estimates for bound ligand strain begin with modeled ligand atomic coordinates from X-ray co-crystal structures. By deriving low-energy conformational ensembles to fit X-ray diffraction data, calculated strain energies are substantially reduced compared with prior approaches.
We show that the distribution of expected global strain energy values is dependent on molecular size in a superlinear manner. The distribution of strain energy follows a rectified normal distribution whose mean and variance are related to conformational complexity. The modeled strain distribution closely matches calculated strain values from experimental data comprising over 3000 protein–ligand complexes. The distributional model has direct implications for conformational search protocols as well as for directions in molecular design.
The age of data The internet has transformed the way the world does business. As hardware and software have evolved,…
When are open-source drug discovery solutions a good fit? We should first clarify that when we’re speaking about open-source tools,…
What are parameters in machine learning models? The regular (non-hyper) parameters of an ML model are the numbers that it…