Technique for Energy Decomposition in the Study of “Receptor-Ligand” Complexes
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https://figshare.com/articles/dataset/Technique_for_Energy_Decomposition_in_the_Study_of_Receptor_Ligand_Complexes/2848477
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资源简介：
A new methodology to describe the interactions in “receptor-ligand”
complexes is presented. The methodology is based on a combination
of the 3D/4D QSAR BiS/MC and CoCon algorithms. The first algorithm
performs the restricted docking of compounds to receptor pockets.
The second determines the relationships between the bioactivity and
the parameters of interactions in the “receptor-ligand”
complexes, including a new formalism for estimating hydrogen bond
energies.
创建时间：
2016-02-26
