نتایج جستجو برای: docking energy landscapes
تعداد نتایج: 704031 فیلتر نتایج به سال:
Protein-ligand docking is an optimization problem, which aims to identify the binding pose of a ligand with the lowest energy in the active site of a target protein. In this study, we employed a novel optimization algorithm called fitness learning-based artificial bee colony with proximity stimuli (FlABCps) for docking. Simulation results revealed that FlABCps improved the success rate of docki...
The problem of molecular docking is to find the best position and orientation of small molecules (Ligand) to a larger receptor molecule whose binding sites are already known. The process of docking is of vital importance in the development of new therapeutics as it can alter the chemical behaviour of receptor macromolecule. Mathematically, protein-ligand docking can be formulated as an optimiza...
In order to improve docking score correction, we developed several structure-based quantitative structure activity relationship (QSAR) models by protein-drug docking simulations and applied these models to public affinity data. The prediction models used descriptor-based regression, and the compound descriptor was a set of docking scores against multiple (∼600) proteins including nontargets. Th...
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