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Virtual Screening

虚拟筛选

利用小分子化合物与药物靶标间的分子对接运算，快速地从小分子数据库中遒选出具有成药性的活性化合物

Using molecular docking between small molecules and drug targets, select bioactive compounds with drug-like properties from small molecule databases.

Scaffold Hopping

骨架跃迁

以已知的活性化合物为起点，通过改变分子的核心结构获得新颖的化学结构

Starting from known active compounds, new chemical structures are obtained bymodifying the core structure of the molecule.

(MD & Gaussian-Accelerated Computing)

MD&高斯加速

全原子模拟，分子动力学模拟体系，高斯加速动力学GaMD，多肽高性能计算，动力学轨迹淡影，高性能计算

By solving Newton's equations of motion, the trajectories of molecules, atoms,or ions in specific times and spaces are simulated.

Thermodynamic integral

热力学积分

以已知的活性化合物为起点，通过改变分子的核心结构获得新颖的化学结构

Starting from known active compounds, new chemical structures are obtained bymodifying the core structure of the molecule.

ADMET

药代动力学“吸收、分布、代谢、排泄、毒性”五大维度，多肽ADMET预测，ADMET 性质模拟,计算多肽药代动力学

Five dimensions of pharmacokinetics: absorption, distribution, metabolism, excretion, and toxicity. Peptide ADMET prediction, ADMET property simulation, and calculation of peptide pharmacokinetics

3D-QSAR

三维定量构效关系

Predicting the activity of new compounds by analyzing the quantitative relationship between the three-dimensional structural features of compounds and their biological activity.

Amino acid library

超大氨基酸集成数据库

我们自主构建的超大规模氨基酸虚拟库，能快速锁定潜力候选分子，并结合AI生成与骨架拼接技术，高效创制结构新颖的多肽分子，大幅拓展可成药化学空间。

We have independently constructed an ultra-large virtual amino acid library, which enables rapid identification of promising candidate molecules. By integrating AI-driven generation and scaffold-hopping technologies, we efficiently create novel peptide structures, significantly expanding the accessible chemical space for drug discovery.