Abstract: Provided herein are bitter taste receptor ligands, related agents, combinations, compositions, methods and systems for modulating release of a metabolic hormone in vitro or in vivo from cells of the GI tract of an individual.

Abstract: Provided herein are bitter taste receptor ligands, related agents, combinations, compositions, methods and systems for modulating release of a metabolic hormone in vitro and in vivo from cells of the GI tract of an individual.

Abstract: A method for practical prediction of the three-dimensional structure of ?-helical membrane proteins (HMPs) is described. The method allows one to predict the binding site and structure for strongly bound ligands. The method combines a protocol of computational methods enabling a complete ensemble of packings to be sampled and systematically reducing this ensemble to progressively more accurate structures until at the end there remain a few that might be functionally relevant and likely to play a role in all binding and activation processes. This method is well suited to automatic operation making it practical to obtain, for example, the ensemble of important structures for all human GPCRs. With this ensemble of all active GPCR structures in the human body, an infimum method is presented to maximize efficacy toward the selected target while minimizing binding to all other GPCRs to eliminate toxicity arising from cross-reacting with other GPCRs (a most common source of drug failure).

Abstract: A method for modification and/or evaluation of ligand-protein and protein-protein systems is provided. Specifically, the method involves generating a final set of ligand or protein poses based on an initial set of ligand or protein poses. The method considers a variety of tools that can be applied to each pose. Energy scoring of each pose is performed based on results obtained from application of one or more of these tools. The design of the method allows for flexibility in which tools are used, the order in which they are used, and input parameters used for the different tools. This flexibility allows a user of the method to select a level of precision desired for a particular ligand-protein and protein-protein system that is being modified and/or evaluated.

Abstract: Described herein are methods and compositions for treatment of diabetes and/or obesity. Bitter oligopeptide molecules formulated for enteric delivery modulate signals involving receptors facing the lumen of the gastrointestinal tract, said signaling related hormones such as glucagon-like peptide-1 (GLP-1) and peptide tyrosine-tyrosine (PYY) that involve inhibition of gastric emptying and appetite.

Abstract: Provided herein are bitter taste receptor ligands, related agents, combinations, compositions, methods and systems for modulating release of a metabolic hormone in vitro and in vivo from cells of the GI tract of an individual.

Abstract: Provided herein are bitter taste receptor ligands, related agents, combinations, compositions, methods and systems for modulating release of a metabolic hormone in vitro or in vivo from cells of the GI tract of an individual.

Abstract: Provided herein are bitter taste receptor ligands, related agents, combinations, compositions, methods and systems for modulating release of a metabolic hormone in vitro or in vivo from cells of the GI tract of an individual.

Abstract: Provided herein are bitter taste receptor ligands, related agents, combinations, compositions, methods and systems for modulating release of a metabolic hormone in vitro or in vivo from cells of the GI tract of an individual.

Abstract: Provided herein are bitter taste receptor ligands, related agents, combinations, compositions, methods and systems for modulating release of a metabolic hormone in vitro or in vivo from cells of the GI tract of an individual.

Abstract: A method for prediction of binding poses of a binding molecule to a target molecule is provided. The method involves a step of providing, clustering, and evaluating binding poses of the binding molecule. The providing and clustering of the poses is performed by a single or multiple iteration procedure. The evaluation of the poses is determined from interaction energies between particular poses and the target molecule.

Abstract: A method for modification and/or evaluation of ligand-protein and protein-protein systems is provided. Specifically, the method involves generating a final set of ligand or protein poses based on an initial set of ligand or protein poses. The method considers a variety of tools that can be applied to each pose. Energy scoring of each pose is performed based on results obtained from application of one or more of these tools. The design of the method allows for flexibility in which tools are used, the order in which they are used, and input parameters used for the different tools. This flexibility allows a user of the method to select a level of precision desired for a particular ligand-protein and protein-protein system that is being modified and/or evaluated.

Abstract: A method for practical prediction of the three-dimensional structure of ?-helical membrane proteins (HMPs) is described. The method allows one to predict the binding site and structure for strongly bound ligands. The method combines a protocol of computational methods enabling a complete ensemble of packings to be sampled and systematically reducing this ensemble to progressively more accurate structures until at the end there remain a few that might be functionally relevant and likely to play a role in all binding and activation processes. This method is well suited to automatic operation making it practical to obtain, for example, the ensemble of important structures for all human GPCRs. With this ensemble of all active GPCR structures in the human body, an infimum method is presented to maximize efficacy toward the selected target while minimizing binding to all other GPCRs to eliminate toxicity arising from cross-reacting with other GPCRs (a most common source of drug failure).