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学术发表

学术发表, 未来化学

SureRoute: Toward a Hallucination-Free Self-Improving Platform for Retrosynthesis

学术发表

Avibactam Tomilopil Form 1: A Rare Pharmaceutical Mesophase

学术发表

Templated Nucleation of Clotrimazole and Ketoprofen on Polymer Substrates

学术发表

Tale of Two Polymorphs: Investigating the Structural Differences and Dynamic Relationship between Nirmatrelvir Solid Forms (Paxlovid)

学术发表

WUREN: Whole-modal union representation for epitope prediction

学术发表, 小分子药物发现

Structural insights into drug transport by an aquaglyceroporin

学术发表

Towards the efficient design of shared neoantigen peptide cancer vaccines using artificial intelligence

学术发表, 小分子药物发现

Application scenario-oriented molecule generation platform developed for drug discovery

学术发表, 小分子药物发现

Development and Comprehensive Benchmark of a High-Quality AMBER-Consistent Small Molecule Force Field with Broad Chemical Space Coverage for Molecular Modeling and Free Energy Calculation

学术发表, 小分子药物发现

Hit Identification Driven by Combining Artificial Intelligence and Computational Chemistry Methods: A PI5P4K-β Case Study

学术发表

Cocrystal Synthesis through Crystal Structure Prediction

学术发表

Effect of Polymer Additives on the Crystal Habit of Metformin HCl