Search alternatives:
process optimization » model optimization (Expand Search)
library based » laboratory based (Expand Search)
based process » based processes (Expand Search), based probes (Expand Search), based proteins (Expand Search)
binary data » primary data (Expand Search), dietary data (Expand Search)
process optimization » model optimization (Expand Search)
library based » laboratory based (Expand Search)
based process » based processes (Expand Search), based probes (Expand Search), based proteins (Expand Search)
binary data » primary data (Expand Search), dietary data (Expand Search)
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<i>De Novo</i> Drug Design of Targeted Chemical Libraries Based on Artificial Intelligence and Pair-Based Multiobjective Optimization
Published 2020“…In the present study, we conceived a novel pair-based multiobjective approach implemented in an adapted SMILES generative algorithm based on recurrent neural networks for the automated <i>de novo</i> design of new molecules whose overall features are optimized by finding the best trade-offs among relevant physicochemical properties (MW, logP, HBA, HBD) and additional similarity-based constraints biasing specific biological targets. …”
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a) Accuracy and b) selected feature size of algorithms on the COVID-19 dataset.
Published 2022Subjects: -
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Boxplots analysis of the tested algorithms using average error rate across 21 datasets.
Published 2022Subjects: