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Machine learning with physicochemical relationships: solubility prediction in organic solvents and water论文
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Retip: Retention Time Prediction for Compound Annotation in Untargeted Metabolomics论文
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Holistic prediction of enantioselectivity in asymmetric catalysis论文
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A graph-based genetic algorithm and generative model/Monte Carlo tree search for the exploration of chemical space论文
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How to explore chemical space using algorithms and automation论文
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BigSMILES: A Structurally-Based Line Notation for Describing Macromolecules论文
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A novel hybrid Harris hawks optimization and support vector machines for drug design and discovery论文
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The METLIN small molecule dataset for machine learning-based retention time prediction论文
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ADMET modeling approaches in drug discovery论文
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Learning continuous and data-driven molecular descriptors by translating equivalent chemical representations论文
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Two Decades under the Influence of the Rule of Five and the Changing Properties of Approved Oral Drugs论文
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In Silico Prediction of Chemical Toxicity for Drug Design Using Machine Learning Methods and Structural Alerts论文
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Moving beyond the van Krevelen Diagram: A New Stoichiometric Approach for Compound Classification in Organisms论文
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Lipophilic Efficiency as an Important Metric in Drug Design论文
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