Protein–small molecule docking with receptor flexibility in iMOLSDOCK
نویسندگان
چکیده
منابع مشابه
ROSETTALIGAND: protein-small molecule docking with full side-chain flexibility.
Protein-small molecule docking algorithms provide a means to model the structure of protein-small molecule complexes in structural detail and play an important role in drug development. In recent years the necessity of simulating protein side-chain flexibility for an accurate prediction of the protein-small molecule interfaces has become apparent, and an increasing number of docking algorithms ...
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Molecular docking is an efficient method to predict the conformations adopted by the ligand within the target binding site. Usually, standard docking protocol involves only one structure to represent the receptor, overlooking the changes in the binding pocket geometry induced by ligand binding. In our previous work, we observed that different conformations of the same target show different volu...
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Computational docking of small-molecule ligands into protein receptors is an important tool for modern drug discovery. Although conformational adjustments are frequently observed between the free and ligand-bound states, the conformational flexibility of the protein is typically ignored in protein-small molecule docking programs. We previously described the program RosettaLigand, which leverage...
متن کاملiMOLSDOCK: Induced-fit docking using mutually orthogonal Latin squares (MOLS).
We have earlier reported the MOLSDOCK technique to perform rigid receptor/flexible ligand docking. The method uses the MOLS method, developed in our laboratory. In this paper we report iMOLSDOCK, the 'flexible receptor' extension we have carried out to the algorithm MOLSDOCK. iMOLSDOCK uses mutually orthogonal Latin squares (MOLS) to sample the conformation and the docking pose of the ligand an...
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ژورنال
عنوان ژورنال: Journal of Computer-Aided Molecular Design
سال: 2018
ISSN: 0920-654X,1573-4951
DOI: 10.1007/s10822-018-0152-8