Simulate Biological Complexes at Experimentally-Relevant Timescales

The Challenge

Predicting drug binding kinetics at atomic resolution, and dynamic predictions for realistic biological complexes are crucial for modern drug discovery modalities such as targeted protein degradation (TPD) and allostery. Researchers have been hamstrung for decades as experiments are nearly impossible and computation could not efficiently reach biologically relevant timescales. Traditional methods resort to biasing forces, unphysical tricks, or extremely expensive specialized hardware, thereby limiting their accessibility and applicability.

The Solution

Our enhanced sampling approach utilizes the wepy implementation of the weighted ensemble (WE) algorithm to efficiently simulate dynamics at timescales up to minutes, without the need for biasing forces, and runs on commodity hardware. This method is highly adaptable and has been proven to successfully predict complex ligand binding pathways, refined docking poses, TPD ternary complex formation, and many more.

Unlock Superior Drug Design

MD Done Efficiently

If you are running vanilla MD, you might be wasting weeks of time and thousands of dollars in potentially useless simulations. With wepy, turbocharge any MD workload without changing your MD engine or force field, and make predictions orders of magnitude faster.

Simulate What Happens In the Lab

Augment your experimental biophysics results with atomistic detail. Our solution has the potential to predict molecular movies of your experimental HDX experiments, providing an unparalleled view into your therapeutic's mechanism of action.

Ready for Any Challenge

Computational drug discovery should go beyond virtual screening and docking. Address all of the most important indicators in target investigation and lead optimization with a single powerful tool. Whether it's binding, conformational changes, or complex formation, our method is ready.