• Computational Simulation and Data Analysis Services
    Data analysis and support services for biological experimental data, sequencing data, omics data, clinical data, pharmacological and toxicological data, drug activity and chemical structure data.
  • Biomedical Software
    Software solution for data management, analysis, research, computation, mining, modeling, approval and sharing in the biomedical field.
  • Drug Design Cooperation
    Research 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
  • Simulate ligand-receptor interaction based on lock and key principle
    binding modevirtual screeningbinding site
    IC50 predictionflexible conformationcovalent docking
    molecular recognitioninteractionMode of Action
    induced fitpocket detectionreverse docking
  • Computer screening of potential lead compounds
    ligand similarity2D similarity3D similarity
    pharmacophore screeningmassive compound libraryspecific backbone database
    based on ligandbased on receptorbased on data
    similarity searchmolecular dockingmolecular dynamics
    target researchmodel constructionhand-sorting
  • Molecular Motion Equations solution and Simulation Research Architecture and Properties
    interaction modeinduced-fit effectSkeleton motion
    binding free energyIC50 predictionPKa prediction
    self-assembly simulationmembrane protein simulationcell membrane simulation
    hot spot residuesproton translocationcharge transfer
    conformational samplinginduced luminescencepotential energy surface scan
    conformational transitionphysicochemical propertycluster analysis
    preferential conformationhydrogen bond networkdensity monitor
  • Target protein 3D structure construction
    sequence alignmentab initioRamachandran map
    protein 3D structureMRIX-ray
    Homology ModelingAlignmentIdentity
  • Study on Chemical Problems by Regular Method of Quantum Chemistry
    quantum chemical calculationQM/MMQM/MD
    catalytic mechanismtransition-state searchenergy calculation
    reaction pathpotential surfacespectral calculation
    resonant frequencythermodynamic propertyEnzyme catalytic mechanism
    reaction mechanismexcited statemolecular orbital
  • Solutions to antibody rational design
    antibody structure modelingVariable region modificationConstant region modification
    sequence analysisGermline analysisCDR region number
    Electrostatic potential surface constructionLinker designscFv structure prediction
    antibody-antigen interaction predictionimmunogenicity predictionantibody humanization
    antigen conformational epitopes identificationdetermination of semi hapten binding site modification of antibody stability
    antibody aggregation effect analysisbispecific antibody designantibody affinity maturation

  • Professional Team
    Our team members are from both academia and the pharmaceutical industry, with professional knowledge and experience in biomedicine and IT industry
  • Advanced Technology
    Adhere to technological innovation, we own independent IP rights, national patents, software copyright, SCI papers, supported by Aliyun and Tianhe II.
  • Experienced
    We have successfully provided products and services for hundreds of units at home and abroad, including biopharmaceutical enterprises, scientific research institutions, universities, laboratories, etc.

  • Computer Aided Drug Design service
    structure-based rational drug design
  • Bioinformatics and Computational Biology Services
    protein sequence analysis, structure modeling and design
  • Computational Chemistry and Chemoinformatics Services
    Molecular Mechanics, Quantum Mechanics, Molecular Dynamics
  • AI deep learning service
    AIDD and Deep Learning Modeling
  • Pharmacology Service of Chinese Herbal Medicine System
    Network Pharmacology Analysis of Natural Products and Traditional Chinese Medicine
  • Academic publication and advisory services
    embellishment and reviewer' s reply of computational SCI articles

  • AlphaC-revolutionary conformation formation
    AlphaC 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.
  • AlphaS-efficient 3D structure matching
    AlphaS 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.
  • Schrödinger Software Solution
    Schrödinger 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.

Succesful Case Study

Quantum Chemistry Research

Virtual Screening


TCM network pharmacology research
based on big data


We rely on faith to encourage progress, confidence to be indestructible, information to lead direction, and reputation development to be fundamental.