Monte carlo method-based QSAR modeling of penicillins binding to human serum proteins.


The binding of penicillins to human serum proteins was modeled with optimal descriptors based on the Simplified Molecular Input-Line Entry System (SMILES). The concentrations of protein-bound drug for 87 penicillins expressed as percentage of the total plasma concentration were used as experimental data. The Monte Carlo method was used as a computational… (More)
DOI: 10.1002/ardp.201400259


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