# US 2021/0241848 A1 · Techniques for modelling and optimizing dialysis toxin displacer compounds > Agents: this data is available as JSON from the patentgrep API and MCP server — see https://patentgrep.com/llms.txt - Number: US 2021/0241848 A1 - Document ID: US20210241848A1 - Status: Published application - Kind: A1 - Application number: 17/162,030 - Filed: 2021-01-29 - Published: 2021-08-05 - Earliest claimed: 2020-01-30 - Assignees: Fresenius Medical Care Holdings, Inc. - Applicants: Fresenius Medical Care Holdings, Inc. - Inventors: Xia Tao; Vaibhav Maheshwari; Peter Kotanko; Stephan Thijssen; Nadja Grobe - Web page: https://patentgrep.com/patent/US20210241848A1 ## CPC - G16B 15/30: Drug targeting using structural data; Docking or binding prediction - A61M 1/1613: {Profiling or modelling of patient or predicted treatment evolution or outcome} - A61M 1/1676: {containing proteins, e.g. albumin} - G16B 5/20: Probabilistic models - G16C 20/30: Prediction of properties of chemical compounds, compositions or mixtures - G16H 20/17: delivered via infusion or injection - G16H 20/40: relating to mechanical, radiation or invasive therapies, e.g. surgery, laser therapy, dialysis or acupuncture - G16H 50/50: for simulation or modelling of medical disorders - G16C 20/64: Screening of libraries - Y02A 90/10: Information and communication technologies [ICT] supporting adaptation to climate change, e.g. for weather forecasting or climate simulation - G16B: BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY - A61M: DEVICES FOR INTRODUCING MEDIA INTO, OR ONTO, THE BODY (introducing media into or onto the bodies of animals A61D7/00; means for inserting tampons A61F13/26; devices for administering food or medicines orally A61J; containers for collecting, storing or administering blood or medical fluids A61J1/05); DEVICES FOR TRANSDUCING BODY MEDIA OR FOR TAKING MEDIA FROM THE BODY (surgery A61B; chemical aspects of surgical articles A61L); DEVICES FOR PRODUCING OR ENDING SLEEP OR STUPOR {(Electrotherapy, e.g. producing anaesthesia by the use of alternating or intermittent currents A61N1/36021)} - G16C: COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE - G16H: HEALTHCARE INFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR THE HANDLING OR PROCESSING OF MEDICAL OR HEALTHCARE DATA - Y02A: TECHNOLOGIES FOR ADAPTATION TO CLIMATE CHANGE ## Abstract Systems, methods, and/or apparatuses may be operative to perform a dialysis process that includes a displacer infusion process. In one embodiment, a method for determining a displacer compound may include constructing a plurality of target protein quantitative structure-activity relationship (QSAR) models, one for each of the plurality of binding sites, analyzing a set of candidate compounds using the plurality of QSAR models to determine a set of at least one potential compound with an affinity for binding to each of the plurality of binding sites, and selecting at least one displacer compound from the set of at least one potential compound. Other embodiments are described. ## Claims ### Claim 1 A method for determining a displacer compound for binding to a target protein having a plurality of binding sites, the method comprising: constructing a plurality of target protein quantitative structure-activity relationship (QSAR) models, one for each of the plurality of binding sites; analyzing a set of candidate compounds using the plurality of QSAR models to determine a set of at least one potential compound with an affinity for binding to each of the plurality of binding sites; and selecting at least one displacer compound from the set of at least one potential compound. ### Claim 2 (depends on 1) The method of claim 1, further comprising generating a treatment recommendation for performing a dialysis treatment using the at least one displacer compound. ### Claim 3 (depends on 1) The method of claim 1, further comprising administering a dialysis treatment using the at least one displacer compound. ### Claim 4 (depends on 1) The method of claim 1, wherein the target protein comprising albumin. ### Claim 5 (depends on 4) The method of claim 4, wherein the at least one QSAR model comprising at least one albumin binding model and at least one plasma protein binding (PPB) model ### Claim 6 (depends on 4) The method of claim 4, wherein the at least one QSAR model may comprising a binding site I model to predict a binding affinity of a candidate for binding site I of albumin and a binding site II model to predict a binding affinity of a candidate for binding site II of albumin. ### Claim 7 (depends on 6) The method of claim 6, wherein displacer compounds determined via the binding site I model have an indication of binding affinity of log K (log[% PPB/(101-% PPB)] and displacer compounds determine via the binding site II model may have an indication of binding affinity of log K. ### Claim 8 (depends on 1) The method of claim 1, wherein the set of candidate compounds are associated with displacer properties comprising at least one of sharing a same binding site, having a binding affinity over a threshold value, associated with an approved dosage to provide displacement effects, applicable to a specified delivery process, do not require kidney excretion, or are safe for target patient population. ### Claim 9 A method for removing a target substance from patient blood during a dialysis process, the method comprising: infusing a patient with a displacer configured to displace binding of the target substance with a target protein to increase an amount of free target substance in the patient blood, the displacer determined via a displacer determination process comprising: constructing a plurality of target protein quantitative structure-activity relationship (QSAR) models, one for each of the plurality of binding sites, analyze a set of candidate compounds using the plurality of QSAR models to determine a set of at least one potential compound with an affinity for binding to each of the plurality of binding sites, and selecting at least one displacer compound from the set of at least one potential compound; and performing the dialysis process on a patient. ### Claim 10 (depends on 9) The method of claim 9, wherein the target protein comprising albumin. ### Claim 11 (depends on 10) The method of claim 10, wherein the at least one QSAR model comprising at least one albumin binding model and at least one plasma protein binding (PPB) model ### Claim 12 (depends on 10) The method of claim 10, wherein the at least one QSAR model may comprising a binding site I model to predict a binding affinity of a candidate for binding site I of albumin and a binding site II model to predict a binding affinity of a candidate for binding site II of albumin. ### Claim 13 (depends on 12) The method of claim 12, wherein displacer compounds determined via the binding site I model have an indication of binding affinity of log K (log[% PPB/(101-% PPB)] and displacer compounds determine via the binding site II model may have an indication of binding affinity of log K. ### Claim 14 (depends on 9) The method of claim 9, wherein the set of candidate compounds are associated with displacer properties comprising at least one of sharing a same binding site, having a binding affinity over a threshold value, associated with an approved dosage to provide displacement effects, applicable to a specified delivery process, do not require kidney excretion, or are safe for target patient population. ### Claim 15 An apparatus, comprising: at least one processor; a memory coupled to the at least one processor, the memory comprising instructions that, when executed by the at least one processor, cause the at least one processor to: construct a plurality of target protein quantitative structure-activity relationship (QSAR) models, one for each of the plurality of binding sites, analyze a set of candidate compounds using the plurality of QSAR models to determine a set of at least one potential compound with an affinity for binding to each of the plurality of binding sites, and select at least one displacer compound from the set of at least one potential compound. ### Claim 16 (depends on 15) The apparatus of claim 15, wherein the target protein comprising albumin. ### Claim 17 (depends on 16) The apparatus of claim 16, wherein the at least one QSAR model comprising at least one albumin binding model and at least one plasma protein binding (PPB) model ### Claim 18 (depends on 16) The apparatus of claim 16, wherein the at least one QSAR model may comprising a binding site I model to predict a binding affinity of a candidate for binding site I of albumin and a binding site II model to predict a binding affinity of a candidate for binding site II of albumin. ### Claim 19 (depends on 18) The apparatus of claim 18, wherein displacer compounds determined via the binding site I model have an indication of binding affinity of log K (log[% PPB/(101-% PPB)] and displacer compounds determine via the binding site II model may have an indication of binding affinity of log K. ### Claim 20 (depends on 15) The apparatus of claim 15, wherein the set of candidate compounds are associated with displacer properties comprising at least one of sharing a same binding site, having a binding affinity over a threshold value, associated with an approved dosage to provide displacement effects, applicable to a specified delivery process, do not require kidney excretion, or are safe for target patient population.