Ligand molecule massive characteristic screening method in drug design
A ligand molecule and feature screening technology, which is applied in molecular design, calculation, chemical statistics, etc., can solve the problems of high time consumption and achieve the effect of increasing comprehensibility and improving learning efficiency
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[0018] The present invention will be further described in detail below with reference to the accompanying drawings.
[0019] figure 1 It is a framework diagram of the system of the present invention, and based on the framework, the present invention provides a method for screening massive features of LASSO ligands based on the EDPP criterion. The specific implementation steps of the method include the following:
[0020] Step 1: Ligand molecule ECFP signature generation. Given an initial dataset in is the atomic connection graph for each molecule, Y i is the label for each sample. The initial data set is processed to obtain ECFP features describing the sample, namely data set D t ={(X i ,Y i )|X i ∈R 1*m , 1≤i≤n}.
[0021] Step 2: Molecular feature screening of ligands based on EDPP LASSO method. For dataset D t , applying the EDPP criterion, for satisfying the condition (λ∈(0,λ 0 ]) of λ={λ i |0≤ii >λ i+1}, get the feature screening result of each λ value Τ={...
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