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• W1555036782 abstract "Generally speaking, Docking is most popular and critical issue in this research field, because it contains most important information both Ligands (Drugs) and Receptors (it can be intracellular protein, trans-membrane protein or extracellular protein). However, when the ligand’s information is not sufficient, it needs other calculation strategies to design and “modify” the ligands, and theoretically improve the drug effects, and that is called De Novo Evolution Drug Design. Current methods for structure-based drug design can be divided roughly into two categories. The first category is about “finding” ligands for a given receptor, which is usually referred as database searching. In this case, a large number of potential ligand molecules are screened to find those fitting the binding pocket of the receptor. This method is usually referred as structure-based drug design. The key advantage of database searching is that it saves synthetic effort to obtain new lead compounds. Another category of structure-based drug design methods is about “building” ligands, which is usually referred as receptor-based drug design. In this case, ligand molecules are built up within the constraints of the binding pocket by assembling small pieces in a stepwise manner. These pieces can be either individual atoms or molecular fragments. The key advantage of such a method is that novel structures, not contained in any database, can be suggested. These techniques are raising much excitement to the drug design community. Above two computational methods, the first is called virtual screening by Docking (the drugs are well prepared and need to be screen out the most suitable candidates), and the other is De.Novo Evolution Drug Design (De Novo means “creates” or “building” ligands) [13]. However, when the targeting protein is unclear, or the factors are complicated, QSAR method is implemented to help user solving these problems. Because QSAR method just needs ligands structures and IC50 datasets to unveil an unknown novel drugs. Finally, when both of Ligands and Receptors are unknown, Homology Modeling is the only method for dealing with this problem. By using Homology Modeling, the Receptors 1-D sequences similarities can be used as a tool to reconstruct the 3-D structures." @default.
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• W1555036782 date "2012-03-14" @default.
• W1555036782 modified "2023-10-01" @default.
• W1555036782 title "Computational Virtual Screening Towards Designing Novel Anticancer Drugs" @default.
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• W1555036782 doi "https://doi.org/10.5772/35610" @default.
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