Autogrow 4 output with NN1 and lig_efficiency re-scoring

Computer-Aided Drug Design at the Durrant Lab › Forums › AutoGrow4 › Autogrow 4 output with NN1 and lig_efficiency re-scoring

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    • July 28, 2022 at 5:40 am #100893
      Brandon
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      Hello, I am trying to run Autogrow4 using the option for rescoring using NN1 and lig_efficiency.

      I assume the top ligand in the ranked output is still the top-scoring option?

      I was wondering how to interpret the ranked output? For example, this is the top scoring ligand after generation 2.

      Fc1ncc(Cl)cn1   (ZINC000032168728+ZINC000014982366)Gen_1_Cross_151905   Gen_1_Cross_151905      Gen_1_Cross_151905__1   -1.066817354853847      -0.1333521693567309     206.10412178355446

      what do the three numbers:  -1.066817354853847      -0.1333521693567309     206.10412178355446 refer to? I assume none of them are no longer the vina docking score since they are so small.

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