探索精选案例、学术成果及更多技术资源

学术发表

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

学术发表

Absolute Configuration Determination of Chiral API Molecules by MicroED Analysis of Cocrystal Powders Formed Based on Cocrystal Propensity Prediction Calculations

学术发表, 小分子药物发现

DORN1 and GORK regulate stomatal closure in Arabidopsis mediated by volatile organic compound ethyl vinyl ketone