Movable type method applied to protein-ligand binding

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United States of America

PATENT NO 12224040
SERIAL NO

16385735

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Abstract

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Disclosed herein is a method of estimating the pose of a ligand in a receptor comprising identifying all possible atom pairs of protein-ligand complexes in a given configuration space for a system that comprises proteins; creating a first database and a second database; where the first database comprises associated pairwise distant dependent energies and where the second database comprises all probabilities that include how the atom pairs can combine; combining the first database with the second database via statistical mechanics to accurately estimate binding free energies as well as a pose of a ligand in a receptor; and selecting a protein-ligand complex for further study.

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Patent Owner(s)

  • BOARD OF TRUSTEES OF MICHIGAN STATE UNIVERSITY; THE UNIVERSITY OF FLORIDA RESEARCH FOUNDATION INC.

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Inventor(s)

Inventor Name Address # of filed Patents Total Citations
Merz,, Jr Kenneth M Ann Arbor, US 3 13
Zheng, Zheng Gainesville, US 35 375

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