conclution of CADD

Dalam karya ini, kami bertujuan untuk membandingkan hasil dari dua variable algoritma seleksi, yaitu FFD dan ERM pada set GRIND. Kualitas hasil menunjukkan bahwa ERM adalah lebih disukai untuk FFD. Juga, kami mengikuti OECD pedoman dengan mendefinisikan titik akhir sesuai pIC50, memilih algoritma ambigu FFD-PLS dan ERM-PLS, mendefinisikan domain dari penerapan untuk Model statistik terbaik yang dibangun, memiliki langkah-langkah yang tepat, ketahanan dan predictivity, dan mekanistik interpretasi dengan menggunakan GRIND. Penafsiran yang dipilih deskripsi menunjukkan bahwa gugus polar di sisi R2 adalah kritis dan dapat membentuk ikatan hidrogen dengan karbonil Asp741. Prediktor O-TIP: 576 memiliki positif tertinggi berpengaruh pada aktivitas dan pentingnya yang dikonfirmasi oleh kedua studi docking dan MEP. Juga, node KERING menunjukkan pentingnya interaksi hidrofobik antara analog dan rongga Mer. Hasil docking molekul berada dalam daerah yang baik pada MEP pada tingkat DTF. Akhirnya, hal itu mungkin untuk mengantisipasi sisi reaktif dari serangan elektrofilik dan nukleofilik untuk berjudul molekul.

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