AIMC Topic: Combinatorial Chemistry Techniques

Clear Filters Showing 11 to 12 of 12 articles

Creating the New from the Old: Combinatorial Libraries Generation with Machine-Learning-Based Compound Structure Optimization.

Journal of chemical information and modeling Feb 15, 2017
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...
Machine Learning Computer-Aided Design Drug Design Small Molecule Libraries Databases, Pharmaceutical Combinatorial Chemistry Techniques
View on PubMed DOI

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

Computational and mathematical methods in medicine Apr 3, 2016
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...
Humans Software Algorithms Reproducibility of Results Drug Design ROC Curve Imaging, Three-Dimensional Protein Binding Computational Biology Support Vector Machine Models, Statistical Proteins Databases, Protein Area Under Curve Ligands Crystallization Protein Conformation Chemistry, Pharmaceutical Hydrogen Cathepsin K Binding Sites Combinatorial Chemistry Techniques
View on PubMed DOI
Popular Topics
Recent Journals