Balasubramanian, Pavithra Balupuri, Anand Kang, Hee-Young Cho, Seung Additional file 3: Figure S2. of Receptor-guided 3D-QSAR studies, molecular dynamics simulation and free energy calculations of Btk kinase inhibitors Alignment of dataset molecules shown inside the active site of Btk kinase. (DOCX 842 kb) Btk Kinase;COMSIA;Molecular docking;Molecular dynamic simulation;Free energy calculation;MM/PBSA 2017-03-14
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10.6084/m9.figshare.c.3718330_D3.v1