KNIME workflows for applications in medicinal and computational chemistry

KNIME workflows for applications in medicinal and computational chemistry

Artificial intelligence (AI) has huge potential to accelerate drug discovery, but challenges remain in implementing AI algorithms that can be used by the broad scientific community. Identification of molecular features and their subsequent use in training of machine learning models may permit predic...

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Bibliographic Details
Main Authors: Ruchira Joshi, Zipeng Zheng, Palak Agarwal, Ma’mon M. Hatmal, Xinmin Chang, Paul Seidler, Ian S. Haworth
Format: Article
Language:English
Published: Elsevier 2024-06-01
Series:Artificial Intelligence Chemistry
Subjects:
KNIME
Decision tree
Genetic algorithm
Similarity
Predictors
Affinity
Online Access:http://www.sciencedirect.com/science/article/pii/S2949747724000216

Internet

http://www.sciencedirect.com/science/article/pii/S2949747724000216

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