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    191FF03063 - Muhammad Gian Fahrozi - 2 FA 2 - Laporan HKSA-2

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    Muhammad gian Fahrozi
    1. The document is a laboratory report from a medical chemistry class that discusses properties of derivative compounds. 2. It analyzes physical and chemical properties like melting point, HOMO, LUMO, logP, and enthalpy to build regression models for predicting biological activity. 3. The best regression model was found to use LogS, MD, and MR as predictors, with an R-value of 0.742. This model was then used to predict additional LogIC50 values.

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    191FF03063 - Muhammad Gian Fahrozi - 2 FA 2 - Laporan HKSA-2

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    Muhammad gian Fahrozi
    60 views6 pages
    1. The document is a laboratory report from a medical chemistry class that discusses properties of derivative compounds. 2. It analyzes physical and chemical properties like melting point, HOMO, LUMO, logP, and enthalpy to build regression models for predicting biological activity. 3. The best regression model was found to use LogS, MD, and MR as predictors, with an R-value of 0.742. This model was then used to predict additional LogIC50 values.

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    Laporan Praktikum Kimia medisinal

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    191FF03063_Muhammad Gian Fahrozi_ 2 FA 2 _ Laporan HKSA-2

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    1. The document is a laboratory report from a medical chemistry class that discusses properties of derivative compounds. 2. It analyzes physical and chemical properties like melting point, HOMO, LUMO, logP, and enthalpy to build regression models for predicting biological activity. 3. The best regression model was found to use LogS, MD, and MR as predictors, with an R-value of 0.742. This model was then used to predict additional LogIC50 values.

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    © All Rights Reserved
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    60 views6 pages

    191FF03063 - Muhammad Gian Fahrozi - 2 FA 2 - Laporan HKSA-2

    Uploaded by

    Muhammad gian Fahrozi
    1. The document is a laboratory report from a medical chemistry class that discusses properties of derivative compounds. 2. It analyzes physical and chemical properties like melting point, HOMO, LUMO, logP, and enthalpy to build regression models for predicting biological activity. 3. The best regression model was found to use LogS, MD, and MR as predictors, with an R-value of 0.742. This model was then used to predict additional LogIC50 values.

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    Laporan Praktikum Kimia Medisinal

    “HKSA 2”

    Muhammad Gian Fahrozi


    191FF03063
    2 FA 2
    Kelompok 5

    Universitas Bhakti Kencana


    JalanSoekarno-Hatta No. 754, CipadungKidul, Panyileukan,
    Kota Bandung, West Java
    40614
    SENYAWA INDUK

    DATA SIFAT FISIKOKIMIA SENYAWA TURUNAN


    Calon Deskriptor

    Model Summary

    Model R R Square Adjusted R Std. Error of the


    Square Estimate

    1 .856a .732 .240 .7108826533


    b
    2 .854 .729 .342 .6616049277
    c
    3 .849 .721 .408 .6276821171
    d
    4 .847 .718 .468 .5950096756
    e
    5 .816 .666 .432 .6144515939
    f
    6 .793 .629 .426 .6179686702
    g
    7 .778 .606 .442 .6095159301
    h
    8 .771 .594 .470 .5939970352
    i
    9 .742 .550 .454 .6028667776
    j
    10 .697 .485 .416 .6230435930
    k
    11 .671 .450 .416 .6234541548

    a. Predictors: (Constant), Exact_Mass, MD, HOMO, LogP, E_Ele,


    LogS, Entalpi, Entropi, LUMO, MR, E_total
    b. Predictors: (Constant), Exact_Mass, MD, HOMO, LogP, E_Ele,
    LogS, Entalpi, Entropi, LUMO, MR
    c. Predictors: (Constant), MD, HOMO, LogP, E_Ele, LogS, Entalpi,
    Entropi, LUMO, MR
    d. Predictors: (Constant), MD, HOMO, LogP, E_Ele, LogS, Entalpi,
    LUMO, MR
    e. Predictors: (Constant), MD, HOMO, E_Ele, LogS, Entalpi, LUMO,
    MR
    f. Predictors: (Constant), MD, HOMO, E_Ele, LogS, LUMO, MR
    g. Predictors: (Constant), MD, HOMO, E_Ele, LogS, MR
    h. Predictors: (Constant), MD, E_Ele, LogS, MR
    i. Predictors: (Constant), MD, LogS, MR
    j. Predictors: (Constant), LogS, MR
    k. Predictors: (Constant), MR

    Diambil predictor yang (e)


    1. MD
    2. HOMO
    3. E_Ele
    4. LogS
    5. Entalpi
    6. LUMO
    7. MR

    KOMBINASI

    Kombinasi R
    HOMO, MD, Entalpi 0.534
    E_Ele, LogS, Entalpi 0.691
    HOMO, LUMO,E_Ele 0.536
    LogS, MD, MR 0.742
    LogS,MR,HOMO 0.707
    LogS,MR,LUMO 0,699
    LogS,MR,E_Ele 0,731
    E_Ele, MD,LogS 0.646

    KOMBINASI ( LogS, MD, MR)


    Model Summary

    Model R R Square Adjusted R Std. Error of the


    Square Estimate
    a
    1 .742 .550 .454 .6028667776

    a. Predictors: (Constant), MR, LogS, MD

    Coefficientsa

    Model Unstandardized Coefficients Standardized t Sig.


    Coefficients

    B Std. Error Beta

    (Constant) 10.309 2.806 3.674 .003

    LogS .645 .387 .364 1.666 .118


    1
    MD .243 .171 .311 1.422 .177

    MR -.066 .020 -.602 -3.280 .005

    a. Dependent Variable: LogIC50

    Persamaan :

    LogIC50 = 10.309 + (0.645*LogS)+(0.243*MD)-(0.066*MR)

    R = 0.742
    Berikut Hasil LogIC50 Prediksi menggunakan Persamaan diatas :
    Model Summary

    Model R R Square Adjusted R Std. Error of the


    Square Estimate
    a
    1 .963 .928 .820 .3333595852

    a. Predictors: (Constant), MR, LogS, MD

    Coefficientsa

    Model Unstandardized Coefficients Standardized t Sig.


    Coefficients

    B Std. Error Beta

    (Constant) 15.399 3.083 4.994 .038

    LogS 1.282 .942 .895 1.360 .307


    1
    MD .282 .453 .454 .622 .597

    MR -.074 .043 -.624 -1.708 .230

    a. Dependent Variable: LogIC50

    Persamaan HKSA yang akan divalidasi :


    LogIC50 = 15.399 + (1.282*LogS) + (0.282*MD) – (0.074*MR)

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