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1 ProfhEX: AI-based platform for small molecules liability profiling [期刊论文]

来源：Journal of Cheminformatics , 2023

作者:Filippo Lunghini;Daniela Iaconis;Anna Fava;等

关键词:Virtual screening;Liability profiling;...

使用许可:CC BY

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2 RetroRanker: leveraging reaction changes to improve retrosynthesis prediction through re-ranking [期刊论文]

来源：Journal of Cheminformatics , 2023

作者:Junren Li, Jian-Guang Lou, Lei Fang

关键词:Retrosynthesis;Re-ranking;...

使用许可:CC BY

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3 Merging bioactivity predictions from cell morphology and chemical fingerprint models using similarity to training data [期刊论文]

来源：Journal of Cheminformatics , 2023

作者:Satvik Singh;Ola Spjuth;Jordi Carreras-Puigvert;等

关键词:Machine learning;Cell Painting;...

使用许可:CC BY

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4 Adaptive language model training for molecular design [期刊论文]

来源：Journal of Cheminformatics , 2023

作者:Belinda S. Akpa;John Gounley;Zachary Fox;等

关键词:Masked language model;Drug discovery;...

使用许可:CC BY

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5 Tora3D: an autoregressive torsion angle prediction model for molecular 3D conformation generation [期刊论文]

来源：Journal of Cheminformatics , 2023

作者:Zimei Zhang;Mingyue Zheng;Xiaochu Tong;等

关键词:Conformations generation;Autoregressive;...

使用许可:CC BY

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6 A comparison of approaches to accessing existing biological and chemical relational databases via SPARQL [期刊论文]

来源：Journal of Cheminformatics , 2023

作者:Jakub Galgonek, Jiří Vondrášek

关键词:Resource Description Framework;Relational database;...

使用许可:CC BY

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