Results 1 to 10 of about 30,350 (257)

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, Rojas-Chertó Miguel, Fichera Davide, Reijmers Theo, Coulier Leon, Faulon Jean-Loup, Hankemeier Thomas   +6 more
doaj   +6 more sources

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.
Masanobu Naito, Ryo Tamura, Masato Sumita   +2 more
exaly   +4 more sources

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 ...
Yutong Lu, Qiong Gu, Yunfei Du
exaly   +4 more sources

Large language models open new way of AI-assisted molecule design for chemists [PDF]

Journal of Cheminformatics
Recent 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, Tomohiro Sato, Teruki Honma, Kei Terayama   +3 more
doaj   +2 more sources

Minimising the impact of stable 208Pb on recovery of 212Pb from a generator [PDF]

EJNMMI Radiopharmacy and Chemistry
Background 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, Tim Carthy, Jennifer Young, Temi Awogboro, Howard Greenwood, Jane Sosabowski, Scott Heath, Francis Livens   +7 more
doaj   +2 more sources

Novel molecule design with POWGAN, a policy-optimized Wasserstein generative adversarial network [PDF]

Journal of Cheminformatics
Generative 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, Inês Ribeiro Vaz, Tiago Taveira Gomes   +2 more
doaj   +2 more sources

Sc2Mol: a scaffold-based two-step molecule generator with variational autoencoder and transformer [PDF]

Bioinformatics, 2023
Shanfeng Zhu, Hiroshi Mamitsuka, Mamitsuka Hiroshi   +2 more
exaly   +2 more sources

Quantum-assisted fragment-based automated structure generator (QFASG) for small molecule design: an in vitro study

Frontiers in Chemistry
Introduction: The significance of automated drug design using virtual generative models has steadily grown in recent years. While deep learning-driven solutions have received growing attention, only a few modern AI-assisted generative chemistry platforms
Zhavoronkov Alex
exaly   +3 more sources

Controlled molecule generator for optimizing multiple chemical properties [PDF]

ACM CHIL 2021 (2021), 2021
Joyce C Ho
exaly   +2 more sources

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, Yuqiang Han, Zhichen Gong, Hongxia Xu   +3 more
doaj   +1 more source