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IDSL_MINT: a deep learning framework to predict molecular fingerprints from mass spectra
AbstractThe majority of tandem mass spectrometry (MS/MS) spectra in untargeted metabolomics and exposomics studies lack any annotation. Our deep...
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Machine intelligence-driven framework for optimized hit selection in virtual screening
Virtual screening (VS) aids in prioritizing unknown bio-interactions between compounds and protein targets for empirical drug discovery. In standard...
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Spin polarization strategy to deploy proton resource over atomic-level metal sites for highly selective CO2 electrolysis
Unlocking of the extremely inert C=O bond during electrochemical CO 2 reduction demands subtle regulation on a key “resource”, protons, necessary for...
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A Deep Learning Framework for Grocery Product Detection and Recognition
Object detection and recognition are the most important and challenging problems in computer vision. The remarkable advancements in deep learning...
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Flame: an open source framework for model development, hosting, and usage in production environments
This article describes Flame, an open source software for building predictive models and supporting their use in production environments. Flame is a...
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ADis-QSAR: a machine learning model based on biological activity differences of compounds
Drug candidates identified by the pharmaceutical industry typically have unique structural characteristics to ensure they interact strongly and...
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kGCN: a graph-based deep learning framework for chemical structures
Deep learning is develo** as an important technology to perform various tasks in cheminformatics. In particular, graph convolutional neural...
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Deep Kernel learning for reaction outcome prediction and optimization
Recent years have seen a rapid growth in the application of various machine learning methods for reaction outcome prediction. Deep learning models...
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In-silico target prediction by ensemble chemogenomic model based on multi-scale information of chemical structures and protein sequences
Identification and validation of bioactive small-molecule targets is a significant challenge in drug discovery. In recent years, various in-silico ...
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Cheminformatics Microservice: unifying access to open cheminformatics toolkits
In recent years, cheminformatics has experienced significant advancements through the development of new open-source software tools based on various...
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3DDPDs: describing protein dynamics for proteochemometric bioactivity prediction. A case for (mutant) G protein-coupled receptors
Proteochemometric (PCM) modelling is a powerful computational drug discovery tool used in bioactivity prediction of potential drug candidates relying...
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IDSM ChemWebRDF: SPARQLing small-molecule datasets
The Resource Description Framework (RDF), together with well-defined ontologies, significantly increases data interoperability and usability. The...
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COCONUT online: Collection of Open Natural Products database
Natural products (NPs) are small molecules produced by living organisms with potential applications in pharmacology and other industries as many of...
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PermuteDDS: a permutable feature fusion network for drug-drug synergy prediction
MotivationDrug combination therapies have shown promise in clinical cancer treatments. However, it is hard to experimentally identify all drug...
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AI for organic and polymer synthesis
Recent years have witnessed the transformative impact from the integration of artificial intelligence with organic and polymer synthesis. This...
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A compact review of progress and prospects of deep learning in drug discovery
BackgroundDrug discovery processes, such as new drug development, drug synergy, and drug repurposing, consume significant yearly resources....
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Reactivities of acrylamide warheads toward cysteine targets: a QM/ML approach to covalent inhibitor design
Covalent inhibition offers many advantages over non-covalent inhibition, but covalent warhead reactivity must be carefully balanced to maintain...
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DFT-guided structural modeling of end-group acceptors at Y123 core for sensitizers as high-performance organic solar dyes and NLO responses
ContextThe organic solar cells (OSCs) are being developed with the goal of improving their photovoltaic capabilities. Here, utilizing computational...
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Marine Chemical Metadata and Data Management
Marine chemical data obtained from various marine environments, like other scientific data, should be accompanied with the context describing what...
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Insight into the Structures and Electrocatalytic Activities of PdAg Alloy on RGO in the Oxidation of Ethanol, Ethylene Glycol and Glycerol
AbstractThe biorenewable alcohols are identified as the promising energy in fuel cells, but the lack of efficient catalysts limits the electricity...
