Business
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Computational Simulation and Data Analysis ServicesData analysis and support services for biological experimental data, sequencing data, omics data, clinical data, pharmacological and toxicological data, drug activity and chemical structure data.
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Biomedical SoftwareSoftware solution for data management, analysis, research, computation, mining, modeling, approval and sharing in the biomedical field.
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Drug Design CooperationResearch and development services of new drugs for pharmaceutical companies and research institutes, including drug design, virtual screening, target and mechanism prediction for chemical new drugs, biological new drugs and traditional Chinese medicine
Popular Service
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Simulate ligand-receptor interaction based on lock and key principle
binding mode virtual screening binding site IC50 prediction flexible conformation covalent docking molecular recognition interaction Mode of Action induced fit pocket detection reverse docking -
Computer screening of potential lead compounds
ligand similarity 2D similarity 3D similarity pharmacophore screening massive compound library specific backbone database based on ligand based on receptor based on data similarity search molecular docking molecular dynamics target research model construction hand-sorting -
Molecular Motion Equations solution and Simulation Research Architecture and Properties
interaction mode induced-fit effect Skeleton motion binding free energy IC50 prediction PKa prediction self-assembly simulation membrane protein simulation cell membrane simulation hot spot residues proton translocation charge transfer conformational sampling induced luminescence potential energy surface scan conformational transition physicochemical property cluster analysis preferential conformation hydrogen bond network density monitor -
Target protein 3D structure construction
sequence alignment ab initio Ramachandran map protein 3D structure MRI X-ray Homology Modeling Alignment Identity -
Study on Chemical Problems by Regular Method of Quantum Chemistry
quantum chemical calculation QM/MM QM/MD IR、UV-Vis NMR、EPR/ESR ECD、VCD、ROA、ORD catalytic mechanism transition-state search energy calculation reaction path potential surface spectral calculation resonant frequency thermodynamic property Enzyme catalytic mechanism reaction mechanism excited state molecular orbital -
Solutions to antibody rational design
antibody structure modeling Variable region modification Constant region modification sequence analysis Germline analysis CDR region number Electrostatic potential surface construction Linker design scFv structure prediction antibody-antigen interaction prediction immunogenicity prediction antibody humanization antigen conformational epitopes identification determination of semi hapten binding site modification of antibody stability antibody aggregation effect analysis bispecific antibody design antibody affinity maturation
Advantages
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Professional TeamOur team members are from both academia and the pharmaceutical industry, with professional knowledge and experience in biomedicine and IT industry
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Advanced TechnologyAdhere to technological innovation, we own independent IP rights, national patents, software copyright, SCI papers, supported by Aliyun and Tianhe II.
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ExperiencedWe have successfully provided products and services for hundreds of units at home and abroad, including biopharmaceutical enterprises, scientific research institutions, universities, laboratories, etc.
Service
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Computer Aided Drug Design servicestructure-based rational drug design
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Bioinformatics and Computational Biology Servicesprotein sequence analysis, structure modeling and design
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Computational Chemistry and Chemoinformatics ServicesMolecular Mechanics, Quantum Mechanics, Molecular Dynamics
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AI deep learning serviceAIDD and Deep Learning Modeling
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Pharmacology Service of Chinese Herbal Medicine SystemNetwork Pharmacology Analysis of Natural Products and Traditional Chinese Medicine
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Academic publication and advisory servicesembellishment and reviewer' s reply of computational SCI articles
Software
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AlphaC-revolutionary conformation formationAlphaC is a software for generating 3D conformations of small molecules. It can quickly and efficiently generate multi-conformation sets including potential bioactive conformations. AlphaC has its own high-quality conformation compression technology, which reduces the disk space required for conformation storage by 500-1000 times. It provides a solution for the storage and utilization of large-scale molecular conformation database.
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AlphaS-efficient 3D structure matchingAlphaS is a drug virtual screening software based on the similarity of molecular 3D structure or pharmacophore, which belongs to the ligand-based virtual screening method. It can identify potential bioactive compounds quickly based on small molecular structure or pharmacophore. AlphaS is suitable for discovering novel structural skeletons of active molecules, helping to break through patent protection or determine new patent protection scope. The composite structure based on AlphaS can also be used for 3D-QSAR and molecular docking preparation. AlphaS provides CPU version, CPU / GPU version.
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Schrödinger Software SolutionSchrödinger is a professional molecular simulation software, which provides users with powerful and flexible functions. It is a complete software package to solve the challenges in drug research. It can be used for ligand-based drug design, molecular docking, pharmacophore and 3D-QSAR, biomolecular structure simulation, target-based drug design, and ADME property prediction. Molecules like protein, sugar, nucleic acid, and peptide are applicable.
公司动态
7月262024
Innovent and WeComput Announce Strategic Partnership to Advance AI-Driven Drug
SAN FRANCISCO and SUZHOU, China, July 26, 2024 /PRNewswire/ — Inno…… Continue reading
1月092024
J.P. Morgan Healthcare Conference
On January 9, 2024, Wecomput, as one of NVIDIA’s drug discovery ec…… Continue reading
12月152021
Collaboration Update: CircuTech Bio and Wecomput Forge Partnership to Jointly Develop Next-Generation Antibody Drug Technology Platform
Recently, CircuTech Bio (Shanghai) Co., Ltd. (hereinafter referred to as…… Continue reading
11月052021
Wecomput Secures Multi-Million Dollar Investment from Sequoia Capital
In June 2021, Beijing Zhongda Wecomput Technology Co., Ltd. (hereinafter…… Continue reading
行业资讯
Nature Catalysis | VIRTUAL CHEMIST: Computer-Aided Design in Asymmetric Catalysis
IntroductionAsymmetric catalysis is a method for exploring new chemical …… Continue reading
2021-01-22
JCIM | AIScaffold: 基于深度学习的在线骨架衍生工具
引言 分子骨架在药物化学领域使用十分广泛,尤其是那些具有较好生物活性的骨架(在某些定义下的优势骨架),常被用作先导化合物优化的起点。为了能够更好…… Continue reading
2021-01-19
自由能方法及应用(四) AMBER20中的炼金术结合自由能计算—药物发现进展和最佳实践
引言 预测蛋白质与配体的结合亲和力以及相关的生物分子识别热力学是基于结构的药物设计的主要目标。炼金术自由能模拟为实现该目标提供了高度准确且计算效…… Continue reading
2021-01-15