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    Systems and methods of designing chemical libraries for allosteric modulator discovery
    1.
    发明授权
    Systems and methods of designing chemical libraries for allosteric modulator discovery 有权

    公开(公告)号：US12087410B2

    公开(公告)日：2024-09-10

    申请号：US17068256

    申请日：2020-10-12

    申请人： Arium BioLabs LLC

    发明人： Pratul K. Agarwal

    IPC分类号： G16C20/62 ,  G16C20/10 ,  G16C20/30 ,  G16C20/64

    CPC分类号： G16C20/62 ,  G16C20/10 ,  G16C20/30 ,  G16C20/64

    摘要： Methods and systems are provided for designing an allosteric modulator library begin with identifying a plurality of different allosteric sites on a plurality of different proteins. Biophysical information for each of the allosteric sites is recorded and structural, charge and other chemical properties at each of the allosteric sites are calculated. The biophysical information and calculated properties are analyzed to create a set of functional groups distribution in allosteric modulators. Using this information, existing chemical libraries and fragment libraries are screened for compounds that strongly interact with the set of residues in the allosteric sites. From that, a plurality of new chemical compounds are generated, evaluated and stored in a chemical library that is optimized for allosteric modulator discovery.

    COMPUTER IMPLEMENTED METHOD FOR ENGINEERING FLUORINASE ENZYMES FOR SYNTHESIS OF FLUOROPHENYL COMPOUNDS
    2.
    发明公开
    COMPUTER IMPLEMENTED METHOD FOR ENGINEERING FLUORINASE ENZYMES FOR SYNTHESIS OF FLUOROPHENYL COMPOUNDS 审中-公开

    公开(公告)号：US20240035023A1

    公开(公告)日：2024-02-01

    申请号：US18340913

    申请日：2023-06-26

    申请人： Kcat Enzymatic Private Limited

    发明人： Pravin Kumar R ,  Gladstone Sigamani G ,  Roopa L ,  Naveen B K ,  Anuj J Shetty ,  Likith M

    IPC分类号： C12N15/10 ,  G16C20/64

    CPC分类号： C12N15/1089 ,  G16C20/64 ,  C12N15/1058

    摘要： The present invention discloses a computer-implemented method for engineering fluorinase enzymes towards the synthesis of fluorophenyl compounds. Limited or no mechanistic details of fluorinase enzymes have hindered progress in understanding their catalytic mechanisms for synthesizing synthetic organofluorine compounds. Through a comprehensive computational screening process, specific methionine-sulfonium phenyl substrates, including [(3S)-3-amino-3-carboxypropyl][2,5-difluoro-4-(4-methoxy-2,4-dioxobutyl)phenyl]methylsulfonium, were designed and optimized using quantum chemical optimization techniques. This methodology uncovers crucial information on F— ion attack conformation and the catalytic mechanism of the substrate, leading to the formation of Methyl 3-oxo-4-(2,4,5-trifluorophenyl)butanoate. Furthermore, a protein sequence and 3D modeling-based enzyme screening process was employed to identify the most suitable enzyme for this substrate. The identified enzyme was then engineered using the mechanistic insights gained from the studies, resulting in improved substrate scope, stability and catalytic efficiency. This computer-based approach offers an efficient and precise alternative to traditional trial-and-error methods, advancing the field towards the successful synthesis fluorophenyl compounds.

    Accounting for induced fit effects
    3.
    发明授权
    Accounting for induced fit effects 有权

    公开(公告)号：US11651840B2

    公开(公告)日：2023-05-16

    申请号：US16757267

    申请日：2018-10-18

    申请人： Schrödinger, Inc.

    发明人： Edward Blake Miller

    IPC分类号： G16C20/64 ,  G16C20/40 ,  G16C20/50 ,  G16B15/30

    CPC分类号： G16C20/64 ,  G16B15/30 ,  G16C20/40 ,  G16C20/50

    摘要： A system, device, and method for predicting a docked position of a target ligand in a binding site of a biomolecule is disclosed. The prediction makes use of a template ligand-biomolecule complex structure in order to predict a target ligand-biomolecule complex structure. The system and device contain modules allowing for the prediction of a target-ligand biomolecule complex structure. A preparation module can receive information identifying a target ligand and a template ligand-biomolecule structure. A pharmacophore matcher module can identify common pharmacophores between the template ligand and the target ligand. A docking module can predict a docked ligand position of the target ligand by overlapping the pharmacophore models of the target ligand and template ligand while the template ligand is in the binding site of the biomolecule. A biomolecule modification module can modify the biomolecule to reduce clashes between the docked target ligand and the biomolecule.

    METHOD TO ENHANCE A NON-INVASIVE RF ANALYTE DETECTION DEVICE
    4.
    发明公开
    METHOD TO ENHANCE A NON-INVASIVE RF ANALYTE DETECTION DEVICE 审中-公开

    公开(公告)号：US20240310297A1

    公开(公告)日：2024-09-19

    申请号：US18606259

    申请日：2024-03-15

    申请人： KNOW LABS, INC.

    发明人： JOHN CRONIN

    IPC分类号： G01N22/00 ,  G16C20/64 ,  G16H50/70

    CPC分类号： G01N22/00 ,  G16C20/64 ,  G16H50/70

    摘要： An enhanced noninvasive RF analyte detection device in which an enhancement database, an integration module, a transmission module, a sending enhancement module, and a receiving enhancement module are provided. The integration module determines the mode to detect a desired analyte, such as initiating the transmission module, sending enhancement module, and/or receiving enhancement module in a specific sequence. Once the mode is determined, the transmission module may send all of the transmit signals stored in the enhancement database, the sending enhancement module may transmit the signals related to the desired analyte that are stored in the enhancement module, and/or the receiving enhancement module may implement the receiving antenna settings for the desired analyte which are stored in the enhancement database.