Insights into Structure-Activity Relationships to Empower R&D Innovation

A:A registry system is suitable for the following R&D stages:
1). R&D Exploration Stage
Registration & Sample Storage
From initial synthesis, assign a unique identifier to compounds, antibodies, nucleic acids, formulations, and other substances. Capture core metadata including chemical structure and source information, manage physical samples, and start the centralized aggregation of all activity-related data.
Sample Request & Transfer Management
Track sample requests and transfers via the system, with online assignment of testing tasks. This ensures samples are easily locatable, their workflows fully transparent, and their usage fully traceable.
R&D Test Data Aggregation
Over the entire R&D lifecycle, diverse test data—including spectra, activity results, and stability records—and associated files such as images and documents can be uploaded, linked, and accessed at any time, enabling unified, centralized data management.
2). R&D Optimization Stage
Result Analysis and Decision Support Leverage continuously accumulated data to enable multi-dimensional comparison and evaluation of compound-related information, supporting informed decisions on whether a compound merits further in-depth research or structural optimization.Summary.In short, the system can be adopted immediately upon the synthesis of new substances—including compounds, antibodies, cells, nucleic acids, and ligands—during R&D. It accompanies each substance across its entire research lifecycle, enabling structured data management, evidence-based scientific decision-making, and full end-to-end traceability.

A:Yes. AtomDeep Registry adapts to R&D scenarios in biopharmaceuticals, chemicals, new materials, and more. It supports the entry of multiple data categories. It not only supports the registration management of compound structure information and maintenance of test data but also allows chemical synthesis routes and spectrum files to be automatically synchronized from the ELN. This achieves centralized archiving of comprehensive R&D data, solving the pain points of "data dispersion and difficult traceability" found in traditional management.

A:AtomDeep Registry (Compound Sample Management System) is primarily designed to register and characterize R&D-generated samples, including compounds, antibodies, cells, and other biological materials. It manages the full sample lifecycle—covering sample requests, testing submissions, property characterization, and structure‑activity data analysis—with the aim of supporting the discovery of novel drugs, materials, and other innovative samples.
AtomDeep Inventory (Warehouse Material Management System) focuses on the inbound and outbound management of externally purchased materials such as reagents and consumables. It supports material reuse, cost control, and complete lifecycle management of laboratory supplies.

"A:Yes. Through refined field-level permission control, AtomDeep Registry can precisely enforce the policy:
“CROs may only perform compound registration, but cannot view analytical test data.”
The core logic and operation are as follows:
Permission Isolation Configuration
Administrators can customize role permissions for CRO users, granting access only to the compound registration module (e.g., structure entry, basic property input, and identifier assignment), while hiding all fields related to analytical test data (such as IC50, purity, and spectrum-associated data).
Process Compliance & Security
All CRO operations are logged and fully traceable, meeting cross-organization collaboration requirements while ensuring the security of core structure-activity data."

A:Yes. Through refined field-level permission control, AtomDeep InCMS fully supports the requirement for "biology department personnel only to upload test data without viewing compound structures." The core implementation logic is as follows:
1). Administrators customize the biology department's role permissions, granting only "test data entry/upload" permissions (e.g., editing rights for data fields like IC50, purity).
2). Set "hidden" permissions for sensitive fields like "compound structure" and "sequence." Accounts for biology department personnel cannot view these fields after login.
3). Uploaded data is automatically associated with the compound number. Authorized R&D personnel can view the complete data (structure + test results). The biology department can only manage the test data they upload. Operations are logged for traceability, ensuring data security.

A:No, they are not fixed. AtomDeep Registry supports fully customizable sample storage location hierarchies, allowing flexible configuration based on actual warehousing scenarios to suit storage needs of different scales and types. Core features are as follows:
1). Hierarchies are freely adjustable: Supports multi-level configuration from ""Warehouse → Area → Shelf → Freezer → Storage Box → Well Plate → Sample Tube"" and can also be simplified to fewer levels like ""Freezer → Sample Tube"".
2). Adapts to various storage carriers: Including conventional shelves, ultra-low temperature freezers, liquid nitrogen tanks, 96/384-well plates, EP tubes, etc. A visual interface intuitively displays the hierarchical relationships.
3). Supports cross-border/regional warehouse management: Samples in different regions can have independent hierarchical systems with tiered permission control, meeting the needs of multi-location R&D scenarios.

A:Yes.AtomDeep Registry supports the direct registration of compounds, proteins, and nucleic acids synthesized in experiments, providing convenient operation paths and scenario adaptation capabilities. Core implementation methods are as follows:
1). Direct Registration Entry: The system has a built-in independent registration module. Information can be entered manually, or compounds/proteins/nucleic acids can be directly drawn/edited using the built-in InDraw Office or InSequence biological sequence editor and then submitted for registration, without switching to third-party tools.
2). Batch and Quick Registration: Supports batch import of experimental data (e.g., Excel tables, SDF files) to complete the registration of multiple substances. Information for newly synthesized substances can also be quickly populated by copying historical registration templates, improving operational efficiency.
3). Integration with Experimental Records: Can directly and automatically synchronize compound, protein, and nucleic acid data (including structures, sequences, synthesis processes, etc.) generated in experiments from the InELN electronic lab notebook, completing registration automatically and avoiding duplicate entry.
4). Multi-type Adaptability: Adapts to various substances including small molecule compounds (including chiral/geometric isomers), peptides, DNA/RNA, antibodies, etc. Key parameters like molecular weight and isoelectric point are automatically calculated during registration, and a unique number is generated.

A:Yes. AtomDeep Registry supports the direct registration of samples generated from experiments, providing convenient operation methods adapted to various scenarios. Core implementation is as follows:
Two Registration Modes Supported
The system supports two workflows: registration after solution preparation and sample creation (content‑based registration), or pre‑tube preparation and sampling followed by registration (sample tube–based registration), adapting to diverse experimental processes.
Flexible & Convenient Operation
Sample information such as concentration, batch number, and storage conditions can be entered manually or imported in batches via Excel or SDF files. Samples generated from experiments can also be automatically registered with one click directly from the AtomDeep ELN electronic lab notebook.
Automatic Core Information Association
A unique identifier is automatically assigned upon registration and linked to the structure, synthesis process, and other data of the corresponding compound or biological sequence. Custom sample fields (e.g., cell passage number, subject information) are also supported to meet evolving R&D requirements across disciplines.

A:AtomDeep Registry supports lossless migration of historical data. Core methods:
1). Provides standardized templates for direct filling and uploading of Excel/CSV data, supporting custom field mapping.
2). Data can be exported from legacy systems and then imported into AtomDeep Registry.

A：It supports four core methods: whole tube request, request by quantity, solution preparation, and gradient dilution, fully meeting the ""precise retrieval, traceable origin"" needs of drug R&D – retrieval precision is customizable, the entire request process is logged, and the flow trajectory is traceable via the associated unique sample number. Details are as follows:
1).Whole Tube RequestRequest an entire sample tube directly, ideal for scenarios requiring the original sample state to be preserved. Tube ID, remaining quantity, and other details are automatically recorded after the request.
2)Request by QuantityRetrieve a precise amount by mass (e.g., mg) or volume (e.g., mL). The system automatically updates remaining inventory to support micro‑scale and quantitative experiments.
3)Solution PreparationPrepare solutions at specified concentrations on demand. The system automates solution calculations to eliminate manual errors, while recording solvent, concentration, preparer, and other key information.
4). Gradient DilutionSupports gradient dilution for 96/384‑well plates, automatically generating dilution schemes and concentration gradient tables—perfect for high‑throughput screening. Furthermore, unused portions of requested samples can be returned, with inventory status updated in real time, forming a closed‑loop traceable process:

A：It is possible. AtomDeep Registry achieves this by allowing one project to use multiple templates, adapting to the data registration needs of different types like antibodies, cells, and small molecules. Core design and advantages are as follows:
1). Flexible Template Configuration: Administrators can create multiple custom templates within a single project, matching the data registration fields for different substances like small molecule compounds, antibodies, cells, DNA/RNA (e.g., small molecule templates include structure and molecular weight fields; antibody templates include sequence and isoelectric point fields).
2). Collaborative Management of Multi-type Data: Different types of substances are registered independently via corresponding templates, but the data is centrally attributed to the same project. Supports filtering and viewing by template category, ensuring clear data classification while enabling data collaboration at the project level.
3). Template Reuse and Version Management: Created templates can be reused across projects and can also be modified and optimized within a project, retaining version records to adapt to dynamic adjustments in data registration needs during the R&D process.

A:Yes, all operational records in AtomDeep Registry are fully traceable, fully meeting compliance audit requirements such as NMPA and FDA:
1). Full-process Logging: Every operation, including sample registration, information modification, request, aliquoting, and discarding, automatically records details such as the operator, time, and content changes (e.g., structure modification, concentration adjustment). These records are tamper-proof.
2). Audit Trail Support: A complete built-in audit trail function allows exporting operation logs, clearly presenting the entire data lifecycle flow trajectory, complying with FDA 21 CFR Part 11 and NMPA electronic record regulations.
3). Version History Traceability: Historical versions are retained after data modification. Version comparison is supported, clarifying the specific content of each change, ensuring there is ""evidence to check"" during compliance audits.

A:AtomDeep Registry ensures secure data storage through multi-layered protection, fully satisfying security requirements for both on‑premise and cloud deployments.
Encrypted On-Premise DeploymentSupports integration with local encryption software, with all data stored on the enterprise’s internal servers for physical network isolation. It also provides tiered permission control and operation logging to strictly prevent internal data leakage.
Certified Secure Cloud DeploymentComplies with ISO 27001 information security standards. Data transmission and storage are protected by HTTPS encryption, strict firewall policies, and a secure Linux operating system, ensuring end‑to‑end data encryption.
Full-Scenario Security ControlsSupports multi‑factor authentication (MFA), IP access restrictions, and multiple data backup strategies, meeting the confidentiality and compliance requirements of R&D data.

A:AtomDeep Registry efficiently solves the ""many samples, hard to locate"" problem through a dual-mode approach of ""multi-dimensional retrieval + precise filtering"". Core search methods are as follows:
1). Supports Structure Search: Allows direct drawing or uploading of chemical structures to precisely match target samples (including derivatives with the same core), solving the problem when names/CAS numbers are unavailable for searching.
2). Multi-dimensional Filtering: Supports combined filtering by molecular weight, activity data (e.g., IC50), batch, storage conditions, custom fields, and more. Also supports sorting to quickly narrow down the search scope.
3). Full-text and Tag Search: Supports full-text search for sample names, numbers, notes, etc. Samples can be tagged (e.g., ""Candidate Compound,"" ""Clinical Sample"") for quick categorization and search by tag.
4). Visualized Location Mapping: Directly locate the physical storage position of a sample through the visual hierarchy of ""Warehouse → Freezer → Storage Box.

A:Yes, AtomDeep Registry fully supports Structure-Activity Relationship (SAR) analysis. The core is to assist R&D personnel in quickly screening effective molecules through a strong correlation between "Structure and Activity Data". Specific implementation and advantages are as follows:
Generating SAR Tables:
Correlating Structure-Activity Data: The system can bind compound structures (including small molecule, large molecule sequences) with biological activity data (e.g., IC50, EC50, purity, DAR value).
Multi-dimensional Data Integration: Supports incorporating physicochemical parameters like molecular weight, Lipinski\'s Rule of Five, isoelectric point, as well as information like synthesis routes and spectrum verification results, forming a complete SAR table.
Core Value in Aiding R&D Screening:
AtomDeep Registry ensures secure data storage through multi-layered protection, fully satisfying security requirements for both on‑premise and cloud deployments.
Encrypted On-Premise Deployment
Support integration with local encryption software, with all data stored on the enterprise’s internal servers for physical network isolation. It also provides tiered permission control and operation logging to strictly prevent internal data leakage.
Certified Secure Cloud Deployment
Comply with ISO 27001 information security standards. Data transmission and storage are protected by HTTPS encryption, strict firewall policies, and a secure Linux operating system, ensuring end‑to‑end data encryption.
Full-Scenario Security Controls
Supports multi‑factor authentication (MFA), IP access restrictions, and multiple data backup strategies, meeting the confidentiality and compliance requirements of R&D data.
Data Sources and Integration Support:
Internal Data Integration: Can directly integrate compound structures and sample test data registered in AtomDeep Registry, as well as experimental activity results from the AtomDeep ELN, eliminating duplicate entry.
Compatible External Data Import: Supports importing external compound structures and activity data via formats like SDF and Excel to integrate into a unified SAR table.
Real-time Updates and Iteration: When new compounds are registered or activity test data is supplemented, the SAR table can be automatically updated, ensuring R&D personnel always have the latest correlation analysis results.
Videos
1). Registration of Different Types (Small Molecules, Large Molecules, etc.)
2). Sample Management (Aliquoting, Gradient Dilution, Storage, etc.)
3). Location Visualization (Viewing Samples in Locations, Managing Locations)