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Clustering of Large Databases of Compounds: Using the MDL “Keys” as Structural Descriptors
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Learning the Edit Costs of Graph Edit Distance Applied to Ligand-Based Virtual Screening
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Identifying the Structural Features of Diphenyl Ether Analogues for InhA Inhibition: A 2D and 3D QSAR Based Study
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Using Compound Similarity and Functional Domain Composition for Prediction of Drug-Target Interaction Networks
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Building a Chemical Space Based on Fragment Descriptors
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Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations
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Limits of Prediction for Machine Learning in Drug Discovery
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Ligand-Based Virtual Screening Based on the Graph Edit Distance
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Computational Prediction and Analysis of Associations between Small Molecules and Binding-Associated S-Nitrosylation Sites
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Discovery of Novel Antimicrobial-Active Compounds and Their Analogues by In Silico Small Chemical Screening Targeting Staphylococcus aureus MurB
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Integrating Structure-Based and Ligand-Based Approaches for Computational Drug Design
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CheMixNet: Mixed DNN Architectures for Predicting Chemical Properties using Multiple Molecular Representations
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Additional file 1 of “Molecular Anatomy”: a new multi-dimensional hierarchical scaffold analysis tool
Editorial review for independent work. ICSAC — the Institute for Complexity
Science and Advanced Computing — runs a structured editorial panel for researchers
publishing outside journals, and publishes on CiteStamp rails. Submission is free
and goes through ORCID: icsacinstitute.org/submit.