De Novo Design of Drug-Like Molecules by a Fragment-Based Molecular Evolutionary Approach | Journal of Chemical Information and Modeling
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GuacaMol: Benchmarking Models for de Novo Molecular Design | Journal of Chemical Information and Modeling
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Improving De Novo Molecular Design with Curriculum Learning | Theoretical and Computational Chemistry | ChemRxiv | Cambridge Open Engage
De Novo Molecule Design by Translating from Reduced Graphs to SMILES | Journal of Chemical Information and Modeling
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The flowchart of de novo molecular design of the caspase-6 inhibitors. | Download Scientific Diagram
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Human-in-the-loop assisted de novo molecular design | Theoretical and Computational Chemistry | ChemRxiv | Cambridge Open Engage
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Four basic deep learning architectures commonly used in de novo drug... | Download Scientific Diagram
Structure-based de novo drug design using 3D deep generative models - Chemical Science (RSC Publishing)
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Molecular generative model based on conditional variational autoencoder for de novo molecular design | Journal of Cheminformatics | Full Text
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A de novo molecular generation method using latent vector based generative adversarial network | Journal of Cheminformatics | Full Text
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Automated de novo molecular design by hybrid machine intelligence and rule-driven chemical synthesis | Nature Machine Intelligence
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Multi-objective de novo drug design with conditional graph generative model | Journal of Cheminformatics | Full Text
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De novo generation of hit-like molecules from gene expression signatures using artificial intelligence | Nature Communications
De Novo Molecule Design Using Molecular Generative Models Constrained by Ligand–Protein Interactions | Journal of Chemical Information and Modeling
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De novo design of new chemical entities for SARS-CoV-2 using artificial intelligence | Future Medicinal Chemistry
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