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Publications in Computer-Aided Design
Cross-Validation Is Dead. Long Live Cross-Validation! Model Validation Based on Resampling
Journal of Cheminformatics
Computer Graphics
Information Sciences
Library
Theoretical Chemistry
Computer Science Applications
Computer-Aided Design
Physical
Robust Optimization of SVM Hyperparameters in the Classification of Bioactive Compounds
Journal of Cheminformatics
Computer Graphics
Information Sciences
Library
Theoretical Chemistry
Computer Science Applications
Computer-Aided Design
Physical
The Influence of the Inactives Subset Generation on the Performance of Machine Learning Methods
Journal of Cheminformatics
Computer Graphics
Information Sciences
Library
Theoretical Chemistry
Computer Science Applications
Computer-Aided Design
Physical
Creation of a Free, Internet-Accessible Database: The Multiple Target Ligand Database
Journal of Cheminformatics
Computer Graphics
Information Sciences
Library
Theoretical Chemistry
Computer Science Applications
Computer-Aided Design
Physical
Application of Spectrophores™ to Map Vendor Chemical Space Using Self-Organising Maps
Journal of Cheminformatics
Computer Graphics
Information Sciences
Library
Theoretical Chemistry
Computer Science Applications
Computer-Aided Design
Physical
Preliminary Characterization of N-Trimethylchitosan as a Nanocarrier for Malarie Vaccine
Journal of Cheminformatics
Computer Graphics
Information Sciences
Library
Theoretical Chemistry
Computer Science Applications
Computer-Aided Design
Physical
Applicability Domain for Classification Problems
Journal of Cheminformatics
Computer Graphics
Information Sciences
Library
Theoretical Chemistry
Computer Science Applications
Computer-Aided Design
Physical
Review of “Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation (New Developments in NMR)” by Mikhail E Elyashberg, Antony Williams and Kirill Blinov
Journal of Cheminformatics
Computer Graphics
Information Sciences
Library
Theoretical Chemistry
Computer Science Applications
Computer-Aided Design
Physical
InChI in the Wild: An Assessment of InChIKey Searching in Google
Journal of Cheminformatics
Computer Graphics
Information Sciences
Library
Theoretical Chemistry
Computer Science Applications
Computer-Aided Design
Physical
Computer-Aided Studies of Molecular Structure-Comparison of Measured and Computed ECD Spectra
Journal of Cheminformatics
Computer Graphics
Information Sciences
Library
Theoretical Chemistry
Computer Science Applications
Computer-Aided Design
Physical
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