The Molecular Information Digitization System WeBox (formerly known as AlphaMol) is a type of Laboratory Information Management System (LIMS). It is developed based on technologies such as parallel computing and cloud computing and is built on a professional chemical structure search engine. The system provides functionalities for managing basic information, preparation information, analysis information, biological activity information, sample storage information, project information, and information on participating departments and personnel for molecules such as compounds, proteins, nucleic acids, and peptides. Users can perform queries using precise 2D and 3D chemical structures, substructures, and similar structures, greatly facilitating the work of drug and chemical researchers. In addition to basic functions such as compound registration, review, numbering, retrieval, and inventory management, it also supports user permissions management, department management, message management, and the correct association and standardized management of information generated during the research and development process (such as project information, structures, reaction routes, processes, spectra, pharmacodynamics, pharmacokinetics, and toxicology).
Additionally, it can manage important research and development data related to compounds and different batches of the same compound (i.e., samples), including chemical information, basic sample information, synthesis routes, and test spectra. Chemical researchers can complete a series of chemical information entries within this function. During compound information maintenance, users can draw various forms of chemical substances in real-time and automatically calculate their basic properties (such as molecular weight, molecular formula, ALogP, PSA, etc.). Besides supporting the entry of compound information, users can retrieve the needed results through various search methods within their permission range. In terms of search methods, users can utilize both exact and fuzzy queries. Apart from general numeric and text search fields, they can also search using precise compound structures, substructures, similar structures, reaction formulas, and reaction details. The system can register not only common compound monomers but also recognize and manage chiral isomers and salts. It supports the batch import of compound information from SD files and Excel files, saving record time by avoiding individual processing. After logging the compound structure, the system automatically checks for the existence of the logged structure to ensure its uniqueness and avoid duplication.
Key Features
- Supports a fully Chinese interface and environment: The client is browser-based, making it easy to operate and use.
- Ensures the uniqueness of chemical structures in the database: Compounds are automatically assigned unique identifiers.
- Supports the registration of chiral compounds and salts.
- Supports batch import and export of compounds in SD format: Compatible with various common chemical drawing tools.
- Offers various search functionalities: Including substructure search, exact structure search, and combinatorial search.
- Centralized management of related physicochemical properties: Multi-step synthesis routes, experimental data, multiple analysis spectra, and biological test data can be managed centrally with flexible online configuration of various fields without additional programming.
- Implements sample requisition and data approval workflows.
- Strict security mechanisms: Configurable according to customer needs to ensure the secure and reliable application of all data, protecting intellectual property.
- Integration with other software or management systems: Forming an enterprise-level overall information solution.
- Strong technical support: Rich experience in management system development and short implementation cycles.
Main Functions
- Compound registration: Record compound information.
- Professional chemical structure queries: Search using precise compound structures, substructures, and similar structures.
- Record and manage compound preparation information: Such as synthesis routes, experimental methods, and references.
- Record and manage analysis information: Such as analysis spectra and methods.
- Record and manage biological activity information.
- Record and manage sample storage information: Including storage amount, conditions, location, and date.
- Associate project information.
- Associate participating departments and personnel information.
- Associate customer and supplier information.
- Workflow management.
- Permissions management.
Benefits
- Helps managers timely grasp the progress of R&D projects.
- Allows real-time understanding of historical R&D information through chemical structure queries.
- Facilitates timely sharing of R&D information, accelerating the R&D process.
- Centralized management of R&D information.
- Maximizes the reuse of R&D information, saving enterprise resources.
Suitable Clients
- Pharmaceutical R&D companies.
- Contract Research Organizations (CROs).
- Research institutions.
- Chemical and chemical engineering companies.