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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Molecular DockingSimulate 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 -
Virtual ScreeningComputer 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 Dynamics SimulationMolecular 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 -
Protein ModelingTarget protein 3D structure construction
sequence alignment ab initio Ramachandran map protein 3D structure MRI X-ray Homology Modeling Alignment Identity -
Quantum Chemical ComputationStudy 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 -
Humanized Antibody DesignSolutions 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.
Our Clients and Partners
Succesful Case Study
Quantum Chemistry Research
Virtual Screening
AIDD
TCM network pharmacology research
based on big data
Wecomput
We rely on faith to encourage progress, confidence to be indestructible, information to lead direction, and reputation development to be fundamental.
400-920-4059
info@wecomput.com
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