HYDE

Overview

HYDE was designed to offer an integrated description of desolvation, hydrophobic effect, and hydrogen bonding. It assesses protein-ligand complexes energetically. The HYDE function was parameterized based on experimentally determined water-octanol partition coefficients (logP values). It estimates the strength of hydrogen bonds, desolvation, and hydrophobic effects in a consistent manner. The patented HYDE technology was developed in cooperation with Bayer CropScience and BioSolveIT GmbH. More details can be found at https://www.biosolveit.de/wp-content/uploads/2025/01/HYDE_2025.pdf.

Software Availability

A standalone version of HYDE can be licensed at https://www.biosolveit.de/products/#HYDE.

References

Schneider, N.; Lange, G.; Hindle, S.; Klein, R.; Rarey, M. A consistent description of HYdrogen bond and DEhydration energies in protein-ligand complexes: methods behind the HYDE scoring function. J Comput Aided Mol Des 2013, 27 (1), 15-29. DOI: https://doi.org/10.1007/s10822-012-9626-2
Schneider, N.; Klein, R.; Lange, G.; Rarey, M. Nearly no Scoring Function Without a Hansch-Analysis. Mol Inform 2012, 31 (6-7), 503-507. DOI: https://doi.org/10.1002/minf.201200022
Schneider, N.; Hindle, S.; Lange, G.; Klein, R.; Albrecht, J.; Briem, H.; Beyer, K.; Claussen, H.; Gastreich, M.; Lemmen, C.; Rarey, M. Substantial improvements in large-scale redocking and screening using the novel HYDE scoring function. J Comput Aided Mol Des 2012, 26 (6), 701-723. DOI: https://doi.org/10.1007/s10822-011-9531-0