模型研发
面向生物分子序列、结构和相互作用数据构建专用预测模型。
01 / ABOUT
公司简介
以计算方法缩短候选药物从发现到验证的路径。
我们专注于人工智能、计算生物学与结构驱动药物发现技术， 建设覆盖蛋白—小分子筛选、抗体设计和蛋白工程的智能研发平台。
平台整合序列模型、分子图神经网络、三维结构表征、分子对接与动力学评估， 支持候选分子的生成、打分、筛选、优化和风险评估，为科研合作及药物研发项目 提供可复用的计算技术能力。
候选筛选
通过多层级计算筛选缩小候选范围，提高后续实验验证效率。
分子优化
围绕亲和力、特异性、稳定性和可开发性开展多目标优化。
02 / RESEARCH FOCUS
核心研发方向
从蛋白口袋到抗体序列，从候选生成到优先级排序。
01
蛋白—小分子虚拟筛选
针对靶蛋白口袋开展超大规模候选库筛选，融合分子指纹、图神经网络、 结构打分和分子对接，快速识别高潜力化合物。
Binding Affinity
Virtual Screening
Docking
Ranking
02
抗体智能设计
面向抗体发现和优化，开展序列生成、CDR突变设计、结构预测、 亲和力排序及可开发性评估。
03
蛋白工程与功能优化
基于序列、结构与进化信息，对蛋白稳定性、结合能力和功能特性进行预测与设计。
04
多模态相互作用建模
联合蛋白序列、配体图、口袋结构及实验标签，构建更具泛化能力的预测模型。
05
药代与安全性预测
对候选分子的毒性、ADME、特异性和成药性进行早期风险识别与优先级筛选。
03 / CAPABILITIES
平台能力
以模块化能力支持不同阶段的药物发现任务。
序列模型
蛋白语言模型、抗体序列建模、突变效应预测与生成式设计。
结构建模
蛋白口袋识别、复合物建模、几何图学习与结构质量评估。
规模化筛选
适配大规模候选库的批处理、模型推理、过滤和排序流程。
多目标优化
在亲和力、特异性、稳定性和成药性之间进行综合权衡。
04 / RELATED ARTICLES
相关技术文章
直接浏览代表性技术论文，覆盖抗体设计、蛋白—小分子预测、虚拟筛选、多肽生成、毒性预测和分子动力学。
01
NEW
抗体筛选
A bio-inspired computational pipeline for antibody screening and repurposing
Volume 27, Issue 2 · bbag183
查看 DOI
02
NEW
抗体优化
Significantly enhancing human antibody affinity via deep learning and computational biology-guided single-point mutations
Volume 26, Issue 5 · bbaf445
查看 DOI
03
NEW
虚拟筛选
Graph_RG: Dominating CASP16's Small Molecule Affinity Prediction Subcategory—A Pose-Free Framework for Billion-Scale Virtual Screening
CASP16 small-molecule affinity prediction
查看 DOI
04
抗体设计
Development and experimental validation of computational methods for human antibody affinity enhancement
05
虚拟筛选
Targeting ATP catalytic activity of chromodomain helicase CHD1L for the anticancer inhibitor discovery
06
相互作用预测
Revolutionizing GPCR-Ligand Predictions: DeepGPCR with Experimental Validation for High-Precision Drug Discovery
07
虚拟筛选
Identification and Validation of New DNA-PKcs Inhibitors through High-Throughput Virtual Screening and Experimental Verification
08
虚拟筛选
Small-Molecule Inhibitors of TIPE3 Protein Identified through Deep Learning Suppress Cancer Cell Growth In Vitro
09
虚拟筛选
Deep Learning-Based Construction of a Drug-Like Compound Database and Its Application in Virtual Screening of HsDHODH Inhibitors
10
安全性预测
A deep learning based multi-model approach for predicting drug-like chemical compound's toxicity
11
综述
Advances in Deep Learning Assisted Drug Discovery Methods: A Self-review
12
相互作用预测
DeepBindGCN: Integrating Molecular Vector Representation with Graph Convolutional Neural Networks for Protein–Ligand Interaction Prediction
13
多肽设计
Deep Learning-Based Bioactive Therapeutic Peptide Generation and Screening
14
生成式设计
Generating and screening de novo compounds against given targets using ultrafast deep learning models as core components
15
虚拟筛选
Validation of Deep Learning-Based DFCNN in Extremely Large-Scale Virtual Screening and Application in Trypsin I Protease Inhibitor Discovery
16
虚拟筛选
An efficient modern strategy to screen drug candidates targeting RdRp of SARS-CoV-2 with potentially high selectivity and specificity
17
构象识别
DeepBindBC: a practical deep learning method for identifying native-like protein-ligand complexes in virtual screening
18
虚拟筛选
A novel virtual screening procedure identifies Pralatrexate as inhibitor of SARS-CoV-2 RdRp and it reduces viral replication in vitro
19
分子动力学
An integrated deep learning and molecular dynamics simulation-based screening pipeline identifies inhibitors of a new cancer drug target TIPE2
20
反向筛选
IVS2vec: A tool of Inverse Virtual Screening based on word2vec and deep learning techniques
21
亲和力预测
DeepBindRG: A Deep Learning Based Method for Estimating Effective Protein-Ligand Affinity
22
反向对接
Large-Scale Target Identification of Herbal Medicine Using a Reverse Docking Approach
23
分子动力学
Investigating the stability of dengue virus envelope protein dimer using well-tempered metadynamics simulations
24
网络药理
Network Understanding of Herb Medicine via Rapid Identification of Ingredient-Target Interactions
25
口袋预测
DeepBindPoc: a deep learning method to rank ligand binding pockets using molecular vector representation
26
虚拟筛选
Deep learning based drug screening for novel coronavirus 2019-nCov
27
分子动力学
On the conformational dynamics of β-amyloid forming peptides: a computational perspective
28
虚拟筛选
Structural basis for the inhibition of SARS-CoV2 main protease by Indian medicinal plant derived antiviral compounds
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05 / CONTACT
zhanghaiping@suat-sz.edu.cn
面向药物发现项目开展技术合作
可围绕蛋白靶点筛选、抗体优化、蛋白工程、模型开发和候选优选等方向开展合作。