HIGHLIGHTS
SUMMARY
The efficiency of HTVS or molecular docking can be improved by visually inspecting the binding poses of compounds with the best binding_energy or LE. Proper prediction of the binding_energy and LE, as well as the related software selection, remain the first and most important features influencing the efficiency and success of the early stages of drug development. The authors attempted to identify a "reliable range" of binding_energy and LE and to evaluate its dependence on the software used. For AChE, the use of a binding_energy lower than -8.5 kcal/mol as a reference . . .
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