Results 1 to 10 of about 105,165 (285)
OMG: Open Molecule Generator [PDF]
Journal of Cheminformatics, 2012 Computer Assisted Structure Elucidation has been used for decades to discover the chemical structure of unknown compounds. In this work we introduce the first open source structure generator, Open Molecule Generator (OMG), which for a given elemental ...
Peironcely Julio E +6 more
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Understanding the evolution of a de novo molecule generator via characteristic functional group monitoring [PDF]
Science and Technology of Advanced Materials, 2022 Recently, artificial intelligence (AI)-enabled de novo molecular generators (DNMGs) have automated molecular design based on data-driven or simulation-based property estimates.
Takehiro Fujita +6 more
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QBMG: quasi-biogenic molecule generator with deep recurrent neural network [PDF]
Journal of Cheminformatics, 2019 Biogenic compounds are important materials for drug discovery and chemical biology. In this work, we report a quasi-biogenic molecule generator (QBMG) to compose virtual quasi-biogenic compound libraries by means of gated recurrent unit recurrent neural ...
Shuangjia Zheng +6 more
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Large language models open new way of AI-assisted molecule design for chemists [PDF]
Journal of CheminformaticsRecent advancements in artificial intelligence (AI)-based molecular design methodologies have offered synthetic chemists new ways to design functional molecules with their desired properties.
Shoichi Ishida +3 more
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Minimising the impact of stable 208Pb on recovery of 212Pb from a generator [PDF]
EJNMMI Radiopharmacy and ChemistryBackground Stable 208Pb will accumulate over time in all 212Pb generators, forming an increasing proportion of the Pb atoms and potentially impacting the efficiency of chelation of 212Pb.
Rachel Roberts +7 more
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Novel molecule design with POWGAN, a policy-optimized Wasserstein generative adversarial network [PDF]
Journal of CheminformaticsGenerative artificial intelligence has the potential to open new vast chemical search spaces, yet existing reinforcement-guided generative adversarial networks (GANs) struggle to produce non-fragmented and property-oriented molecules at scale without ...
Bruno Macedo +2 more
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Low-Data Drug Design with Few-Shot Generative Domain Adaptation
Bioengineering, 2023 Developing new drugs for emerging diseases, such as COVID-19, is crucial for promoting public health. In recent years, the application of artificial intelligence (AI) has significantly advanced drug discovery pipelines.
Ke Liu +3 more
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Employment of electric torch discharge and a steam-gas generator in surface schooping of materials [PDF]
Радиофизика и электроника, 2020 Subject and Purpose. The present paper is concerned with the method of surface schooping of materials using high-frequency torch discharge (HFTD) and glycerol vapor as a base for dissolving activating additives to the working gas. To approach the problem,
A.O. Puzanov
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Journal of Cheminformatics, 2023 Computational molecular design can yield chemically unreasonable compounds when performed carelessly. A popular strategy to mitigate this risk is mimicking reference chemistry.
Alan Kerstjens, Hans De Winter
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Scientific Reports, 2023 The discovery of potential therapeutic agents for life-threatening diseases has become a significant problem. There is a requirement for fast and accurate methods to identify drug-like molecules that can be used as potential candidates for novel targets.
Karthik Viswanathan +4 more
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