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    System and method for de novo drug discovery
    1.
    发明授权
    System and method for de novo drug discovery 有权

    公开(公告)号：US11615324B2

    公开(公告)日：2023-03-28

    申请号：US17174677

    申请日：2021-02-12

    申请人： Ro5 Inc.

    发明人： Aurimas Pabrinkis ,  Alwin Bucher ,  Gintautas Kamuntavi{hacek over (c)}ius ,  Alvaro Prat ,  Orestis Bastas ,  {hacek over (Z)}ygimantas Jo{hacek over (c)}ys ,  Roy Tal ,  Charles Dazler Knuff

    IPC分类号： G06N3/08 ,  G06N5/022 ,  G06K9/62 ,  G06F16/951

    摘要： A system and method for de novo drug discovery using machine learning algorithms. In a preferred embodiment, de novo drug discovery is performed via data enrichment and interpolation/perturbation of molecule models within the latent space, wherein molecules with certain characteristics can be generated and tested in relation to one or more targeted receptors. Filtering methods may be used to determine active novel molecules by filtering out non-active molecules and contain activity predictors to better navigate the molecule-receptor domain. The system may comprise neural networks trained to reconstruct known ligand-receptors pairs and from the reconstruction model interpolate and perturb the model such that novel and unique molecules are discovered. A second preferred embodiment trains a variational autoencoder coupled with a bioactivity model to predict molecules exhibiting a range of desired properties.

    SYSTEM AND METHOD FOR DE NOVO DRUG DISCOVERY
    3.
    发明公开
    SYSTEM AND METHOD FOR DE NOVO DRUG DISCOVERY 审中-公开

    公开(公告)号：US20230325687A1

    公开(公告)日：2023-10-12

    申请号：US18189861

    申请日：2023-03-24

    申请人： Ro5 Inc.

    发明人： Aurimas Pabrinkis ,  Alwin Bucher ,  Gintautas Kamuntavicius ,  Alvaro Prat ,  Orestis Bastas ,  Zygimantas Jocys ,  Roy Tal ,  Charles Dazler Knuff

    IPC分类号： G06N5/022 ,  G06F18/22 ,  G06F16/951 ,  G06N3/08

    CPC分类号： G06N5/022 ,  G06F16/951 ,  G06F18/22 ,  G06N3/08

    摘要： A system and method for de novo drug discovery using machine learning algorithms. In a preferred embodiment, de novo drug discovery is performed via data enrichment and interpolation/perturbation of molecule models within the latent space, wherein molecules with certain characteristics can be generated and tested in relation to one or more targeted receptors. Filtering methods may be used to determine active novel molecules by filtering out non-active molecules and contain activity predictors to better navigate the molecule-receptor domain. The system may comprise neural networks trained to reconstruct known ligand-receptors pairs and from the reconstruction model interpolate and perturb the model such that novel and unique molecules are discovered. A second preferred embodiment trains a variational autoencoder coupled with a bioactivity model to predict molecules exhibiting a range of desired properties.

    System and method for automated retrosynthesis
    7.
    发明授权
    System and method for automated retrosynthesis 有权

    公开(公告)号：US11354582B1

    公开(公告)日：2022-06-07

    申请号：US17540142

    申请日：2021-12-01

    申请人： Ro5 Inc.

    发明人： Alvaro Prat ,  Gintautas Kamuntavicius ,  Alwin Bucher ,  Zygimantas Jocys ,  Roy Tal

    IPC分类号： G06G7/48 ,  G06G7/58 ,  G06N5/02 ,  G06F16/951 ,  G06K9/62 ,  G06N3/08 ,  G16B15/00 ,  G16B40/00 ,  G16B45/00 ,  G16B50/10

    摘要： A system and method for automated retrosynthesis which can reliably identify valid and practical precursors and reaction pathways. The methodology involves a k-beam recursive process wherein at each stage of recursion, retrosynthesis is performed using a library of molecule disconnection rules to identify possible precursor sets, validation of the top k precursor sets is performed using a transformer-based forward reaction prediction scoring system, the best candidate of the top k precursor sets is selected, and a database is searched to determine whether the precursors are commercially available. The recursion process is repeated until a valid chain of chemical reactions is found wherein all precursors necessary to synthesize the target molecule are found to be commercially available.