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Combinatorial Chemistry Techniques

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The Virtual Screening of the Drug Protein with a Few Crystal Structures Based on the Adaboost-SVM.

Computational and mathematical methods in medicine 27127534
Using the theory of machine learning to assist the virtual screening (VS) has been an effective plan. However, the quality of the training set may reduce because of mixing with the wrong docking poses and it will affect the screening efficiencies. To...
Algorithms Area Under Curve Binding Sites Cathepsin K Chemistry, Pharmaceutical Combinatorial Chemistry Techniques Computational Biology Crystallization Databases, Protein Drug Design Humans Hydrogen Imaging, Three-Dimensional Ligands Models, Statistical Protein Binding Protein Conformation Proteins Reproducibility of Results ROC Curve Software Support Vector Machine
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Creating the New from the Old: Combinatorial Libraries Generation with Machine-Learning-Based Compound Structure Optimization.

Journal of chemical information and modeling 28158942
The growing computational abilities of various tools that are applied in the broadly understood field of computer-aided drug design have led to the extreme popularity of virtual screening in the search for new biologically active compounds. Most ofte...
Combinatorial Chemistry Techniques Computer-Aided Design Databases, Pharmaceutical Drug Design Machine Learning Small Molecule Libraries
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