HYDE

HYDE: Towards an integrated description of desolvation, hydrophobic effect and H-bonding

HYDE is a novel method to estimate the energetics of protein-ligand complexes. The HYDE function is calibrated using octanol-water partition coefficients (logP values) and consistently describes hydrogen bonds, dehydration and the hydrophobic effect. The patented HYDE technology is developed in a collaboration with Bayer CropScience and the BioSolveIT GmbH. HYDE is part of the LeadIT software suite (BioSolveIT GmbH).

http://www.biosolveit.de/Hyde/

Publications

1. Schneider, N., Klein, R., Lange, G., Rarey, M. (2012). Nearly no Scoring Function without a Hansch-Analysis. Molecular Informatics, 31(6-7):503–507. DOI

2. Schneider, N., Hindle, S., Lange, G., Klein, R., Albrecht, J., Briem, H., Beyer, K., Claußen, H., Gastreich, M., Lemmen, C., Rarey, M. (2011). Substantial improvements in large-scale redocking and screening using the novel HYDE scoring function. Journal of Computer-Aided Molecular Design, 26(6):701-723. DOI

3. Reulecke, I., Lange, G., Albrecht, J., Klein, R., Rarey, M. (2008). Towards an integrated description of hydrogen bonding and dehydration: II. Reducing false positives in virtual screening using the HYDE scoring function. ChemMedChem, 3(6):885-897. DOI