Residence Time Prediction of Type 1 and 2 Kinase Inhibitors from Unbinding Simulations
نویسندگان
چکیده
منابع مشابه
Prolonged and tunable residence time using reversible covalent kinase inhibitors
Drugs with prolonged on-target residence times often show superior efficacy, yet general strategies for optimizing drug-target residence time are lacking. Here we made progress toward this elusive goal by targeting a noncatalytic cysteine in Bruton's tyrosine kinase (BTK) with reversible covalent inhibitors. Using an inverted orientation of the cysteine-reactive cyanoacrylamide electrophile, we...
متن کاملthe investigation of the relationship between type a and type b personalities and quality of translation
چکیده ندارد.
Computational investigation of ginsenoside F1 from Panax ginseng Meyer as p38 MAP Kinase Inhibitor: Molecular docking and dynamics simulations, ADMET analysis, and drug likeness prediction.
Ginsenoside F1 is a biologically active compound identified potential from Korean Panax ginseng Meyer. In the present study, the potential targets of ginsenoside F1 were investigated by computational target fishing approaches including ADMET prediction, biological activity prediction from chemical structure, molecular docking, and molecular dynamics methods. Results were suggested to express th...
متن کاملComputational investigation of ginsenoside F1 from Panax ginseng Meyer as p38 MAP Kinase Inhibitor: Molecular docking and dynamics simulations, ADMET analysis, and drug likeness prediction.
Ginsenoside F1 is a biologically active compound identified potential from Korean Panax ginseng Meyer. In the present study, the potential targets of ginsenoside F1 were investigated by computational target fishing approaches including ADMET prediction, biological activity prediction from chemical structure, molecular docking, and molecular dynamics methods. Results were suggested to express th...
متن کاملImproving biological activity prediction of protein kinase inhibitors using artificial neural network and partial least square methods
Introduction: Protein kinase causes many diseases, including cancer; therefore, inhibiting them plays an important role in the treatment of many diseases. Traditional discovery inhibitors of this enzyme is a time-consuming and costly process. Finding a reliable computer-aided drug discovery tools which can detect the inhibitors will reduce the cost. In this study, it is attempted to separate ki...
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ژورنال
عنوان ژورنال: Journal of Chemical Information and Modeling
سال: 2019
ISSN: 1549-9596,1549-960X
DOI: 10.1021/acs.jcim.9b00497