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We present machine learning (ML) models for hydrogen bond acceptor (HBA) and hydrogen bond donor (HBD) strengths. Quantum chemical (QC) ..read more
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The median lethal dose for rodent oral acute toxicity (LD50) is a standard piece of information required to categorize chemicals in terms ..read more
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A priori calculation of thermophysical properties and predictive thermodynamic models can be very helpful for developing new industrial ..read more
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PubChem is a chemical data repository that provides comprehensive information on various chemical entities. It contains a wealth of ..read more
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Natural products (NPs), often also referred to as secondary metabolites, are small molecules synthesised by living organisms. Natural ..read more
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This study aims at improving upon existing activity predictions methods by augmenting chemical structure fingerprints with bio-activity ..read more
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The Platinum dataset of protein-bound ligand conformations was used to benchmark the ability of the MMFF94s force field to generate ..read more
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Performance of structure-based molecular docking largely depends on the accuracy of scoring functions. One important type of scoring ..read more
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It was highlighted that the original article [1] was missing Additional files 2 and 3 ..read more
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Accurate calculation of specific spectral properties for NMR is an important step for molecular structure elucidation. Here we report the ..read more

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