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Method and apparatus for identification and optimization of bioactive compounds using a neural network

  • US 6,587,845 B1
  • Filed: 02/15/2000
  • Issued: 07/01/2003
  • Est. Priority Date: 02/15/2000
  • Status: Expired due to Fees
First Claim
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1. A computerized neural network system for predicting the chemical activity of at least one molecule of interest comprising:

  • a) an input layer consisting of at least one neuron where input data is sent as a vector value;

    b) a weight matrix where every entry in the form of an input vector is multiplied by a set weight and then sent to at least one hidden layer neuron;

    c) a hidden layer consisting of at least one neuron such that when said input vector is multiplied by a set weight said hidden layer contains said weight matrix, said weight matrix having the dimensions n by m where n is the length of an input vector and m is the number of hidden layer neurons available;

    d) an output layer consisting of at least one neuron where weight matrix data is sent before it is input into a transfer function;

    e) a transfer function that is non-linear in form and is capable of taking any value generated by said output layer and returning a number between −

    1 and 1 or another predetermined range;

    f) a training process for said neural network such that said neural network can accurately approximate a free energy of binding of at least one known training molecule with an output from said output layer; and

    g) a test process in which a trained neural network is used to predict a free energy of binding for said at least one molecule of interest;



    wherein the physicochemical descriptor of said at least one molecule of interest is the quantum mechanical electrostatic potential of said at least one molecule of interest at the van der Waels surface of said at least one molecule of interest and, wherein said test process Includes the use of at least one adjuster molecule such that after said training process said neural network is used to predict a free energy of binding for said at least one adjuster molecule, said at least one adjuster molecule having a known free energy of binding and having been excluded from the set of molecules comprising the set of said of at least one known training molecule.

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