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.

According to one embodiment of the present invention, provided are a feature quantity calculating method which enables calculation of a feature quantity accurately showing chemical properties of a target structure, a screening method which enables efficient screening of a pharmaceutical candidate compound using a feature quantity, and a compound creating method which enable efficient creation of a three-dimensional structure of a pharmaceutical candidate compound using a feature quantity. In one aspect of the present invention, the feature quantity calculating method is a method including a target structure designating step of designating a target structure formed of a plurality of unit structures having chemical properties, a three-dimensional structure acquiring step of acquiring a three-dimensional structure from the plurality of unit structures for the target structure, and a probe feature quantity calculating step of calculating a feature quantity showing a cross-sectional area of one or more kinds of probes for the target structure, in which the probe is a structure in which a plurality of points having a real electric charge and generating a van der Waals force are disposed to be separated from each other.

Methods for identifying compounds that are inhibitors or are likely to be inhibitors of amyloid protein aggregation, as well as three-dimensional, non-crystallographic models (i.e. “pseudo-crystal structures”) of amyloid aggregation utilized in the methods, are described. Means for creating the three-dimensional, non-crystallographic models (i.e. “pseudo-crystal structures”) of amyloid aggregation are also described.

Methods for identifying compounds that are inhibitors or are likely to be inhibitors of amyloid protein aggregation, as well as three-dimensional, non-crystallographic models (i.e. “pseudo-crystal structures”) of amyloid aggregation utilized in the methods, are described. Means for creating the three-dimensional, non-crystallographic models (i.e. “pseudo-crystal structures”) of amyloid aggregation are also described.

Disclosed is a target-based drug screening method using inverse quantitative structure-(drug)performance relationships (QSPR) analysis and molecular dynamics simulation. The method includes modeling a molecular structure of a test compound group against a target molecule, obtaining a quantitative structure-(drug)performance relationships (QSPR) of the test compound group, acquiring the optimal pharmacophore of a novel target-based drug through a numerical inversion of the QSPR, and selecting drug candidates having a molecular structure similar to the optimum pharmacophore from the test compound group.

Disclosed are methods for identifying bio-molecules with desired properties (or which are most suitable for a round of directed evolution) from complex bio-molecule libraries or sets of such libraries. Some embodiments of the present disclosure provide methods for virtually screening proteins for beneficial properties. Some embodiments of the present disclosure provide methods for virtually screening enzymes for desired activity and/or selectivity for catalytic reactions involving particular substrates. Some embodiments combine screening and directed evolution to design and develop proteins and enzymes having desired properties. Systems and computer program products implementing the methods are also provided.

A computer system that predicts synergistic interactions between pesticidal and synergistic compounds of a pesticidal composition is described. The system provides a trained classifier that provides probabilistic predictions of the synergy between two or more compounds on a pest. The system may select features for transformation, encode them, generate one or more predictions, and combine the predictions. The predictions may be evaluated by experimental testing, e.g. in vitro or in planta, and/or used to formulate and/or apply a pesticidal composition.

A computer system that predicts synergistic interactions between pesticidal and synergistic compounds of a pesticidal composition is described. The system provides a trained classifier that provides probabilistic predictions of the synergy between two or more compounds on a pest. The system may select features for transformation, encode them, generate one or more predictions, and combine the predictions. The predictions may be evaluated by experimental testing, e.g. in vitro or in planta, and/or used to formulate and/or apply a pesticidal composition.

The invention utilizes virtual screening strategy to seek for current market drugs as anti-schizophrenia therapy drug repurposing. Drug repurposing strategy finds new uses other than the original medical indications of existing drugs. Finding new indications for such drugs will benefit patients who are in needs for a potential new therapy sooner since known drugs are usually with acceptable safety and pharmacokinetic profiles. In this study, repurposing marketed drugs for DAAO inhibitor as new schizophrenia therapy was performed with virtual screening on marketed drugs and its metabolites. The identified and available drugs and compounds were further confirmed with in vitro DAAO enzymatic inhibitory assay.

The invention utilizes virtual screening strategy to seek for current market drugs as anti-schizophrenia therapy drug repurposing. Drug repurposing strategy finds new uses other than the original medical indications of existing drugs. Finding new indications for such drugs will benefit patients who are in needs for a potential new therapy sooner since known drugs are usually with acceptable safety and pharmacokinetic profiles. In this study, repurposing marketed drugs for DAAO inhibitor as new schizophrenia therapy was performed with virtual screening on marketed drugs and its metabolites. The identified and available drugs and compounds were further confirmed with in vitro DAAO enzymatic inhibitory assay.