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Experimental and computational investigation of affinity and selectivity factors in CYP2D6 and CYP3A4 mediated metabolism
The assessment of ADME properties and metabolic behavior of a drug is central in drug discovery and drug design. The main target for studies of metabolic properties is the Cytochrome P450 (CYP), which is responsible for ...
Improving Drug Discovery Decision Making using Machine Learning and Graph Theory in QSAR Modeling
During the last decade non-linear machine-learning methods have gained popularity among QSAR modelers. The machine-learning algorithms generate highly accurate models at a cost of increased model complexity where simple ...