Small Molecule Innovative Drugs Small Molecule Innovative Drugs

Data-driven, AI-powered:
A new paradigm for next-generation small molecule drug discovery

Empowering small molecule innovative drug R&D with a deep understanding of chemical scenarios, building an efficient and compliant integrated data and AI agent-driven solution.

Core capabilities

Core tool adaptation

InDraw (Structure Editor): Supports small molecule structure drawing, IUPAC naming in both Chinese and English, and AI-powered structure image recognition. Registry (Compound and Sample Management System): Enables small molecule registration and structure-activity analysis, achieving a closed loop for innovative drug design.
InDraw Office AtomDeep Registry

Efficient data integration

ELN (Electronic Lab Notebook): Enhances the quality of experimental record data. InPaper (Literature Structuring Tool): Automatically extracts structure and activity data from literature, enabling efficient information integration and rapid structure-activity relationship analysis.
AtomDeep ELN InPaper paper & patent data mining

AI-empowered key stages

AtomDeep AI (Scientific Research AI Large Model): Assists in experimental design and optimization, automatically generates draft papers, patents, and CTD documents, and accelerates decision-making with knowledge base integration, improving efficiency by 10 to 100 times.
AtomDeep AI

Small molecule innovative drug solutions

Target and hit compound discovery

Challenge: The vast expanse of literature and patent data makes it time-consuming and labor-intensive to manually extract structure-activity relationships (SAR), hindering systematic exploration of potential targets and hit compounds.

Solutions:

  • AtomDeep AI: Integrated with DeepSeek and combined with proprietary knowledge graphs, it intelligently analyzes global public patent and paper data, rapidly summarizes the current state of research in a field, and assists in proposing new target hypotheses or molecular design ideas.
  • InPaper paper & patent data mining: Automatically parses PDF patents and papers, extracting chemical structures, reaction schemes, and biological activity data with high precision. With one click, it builds a searchable and analyzable proprietary SAR database, providing high-quality data corpus for AI models.
  • InDraw molecule editor: Leverages AI-powered chemical structure image recognition and globally leading IUPAC naming capabilities (both Chinese and English) to quickly understand chemical information in literature. With one click, it searches Reaxys to obtain synthetic routes.
Target and hit compound discovery

Chemical synthesis and experiment management

Challenge: Paper records are error-prone, difficult to trace, and inefficient for collaboration. Synthetic routes and experimental conditions often rely on personal experience, making them hard to preserve and reuse.

Solutions:

  • AtomDeep ELN (Core): Provides a compliant, structured digital environment for experimental recording. Integrated with InDraw and calculation tools (e.g., molecular weight, IUPAC nomenclature, etc.), ensuring data standardization from the source.
  • Template support and DOE integration: Customizable templates for synthesis experiments standardize operational procedures. Integrated Design of Experiments (DOE) and Bayesian optimization agents enable AI-guided optimization of synthesis parameters, quickly identifying optimal reaction conditions.
  • End-to-end traceability and security: Compliant with NMPA, FDA, and EMA electronic record regulations. Features automatic saving every 6 seconds and modification traceability, ensuring data integrity and audit trails. Granular permission management safeguards core intellectual property.
Chemical synthesis and experiment management

Compound and sample data management

Challenge: Compound and sample information is scattered across multiple versions of Excel, leading to chaotic numbering, delayed updates of activity data, and ineffective SAR analysis.

Solutions:

  • AtomDeep Registry System: Assigns a unique, traceable number to each compound and sample, centralizing the management of multi-dimensional data such as chemical structure, synthetic routes, physicochemical properties, and biological activity.
  • Visual SAR analysis: Automatically correlates structure and activity data, intuitively displaying SAR trends through visual charts to accelerate lead compound optimization decisions.
  • Intelligent sample management: Supports the entire lifecycle of sample management, from milligram to kilogram levels, including registration, storage location management (including 96/384-well plates), gradient dilution, requisition, and return. Ensures samples are traceable, available, and auditable.
Compound and sample data management

R&D material and supply chain coordination

Challenge: Chemical reagents cannot be searched by structure, leading to significant waste from duplicate purchases. Cumbersome procurement processes and opaque logistics information hinder experimental progress.

Solutions:

  • AtomDeep Inventory system: Replaces Excel to enable barcode-based check-in/check-out and full lifecycle management of reagents and consumables. Includes a built-in database of over 4 million compounds, supporting chemical structure searches to promote inventory reuse and reduce procurement waste by over 30%.
  • AtomDeep Procurement system: Features a built-in database of tens of millions of products, supporting structure-based price comparison for an "e-commerce-like" procurement experience. Online approval processes are integrated with the inventory system, enabling "one-click Inbound" and significantly improving procurement efficiency.
R&D material and supply chain coordination

Project and knowledge management

Challenge: Project schedules are often delayed, and cost accounting lags behind. Project documentation is separated from experimental data, making knowledge retention difficult.InProject Research

Solutions:

  • Project management system:Integrates tasks, documents, team meeting reports, costs, and experimental data. Customizable management views are enabled through no-code multi-dimensional tables, with Gantt charts providing real-time project progress tracking.
  • AI-empowered knowledge management and generation: Based on project-specific experimental records, compound data, and literature, InAI automatically generates project weekly reports, patent drafts, and CTD submission documents, freeing scientists from tedious paperwork.
  • Real-time cost accounting: Automatically correlates materials consumed and labor hours with experiments, enabling real-time and accurate project cost statistics.
Project and knowledge management

Why choose us?

We understand that choosing an R&D platform is not just about selecting software tools; it is about choosing a continuously evolving, living product. More importantly, it is about selecting a strategic partner who understands your business and can support your growth for the next 10 or 20 years. To this end, we have built a unique combination of value.

1.Full-cycle coverage for chemistry and biology laboratories

We provide end-to-end platform solutions that ensure the seamless flow integration of data across every stage—from target discovery, lead optimization, and activity testing to DMPK, CMC, toxicology studies, CTD reporting, IND filing, and clinical bioanalysis. This approach allows you to completely eliminate the data silos and redundant work typically associated with managing multiple disparate systems.

2.Deep AI empowerment, continuous evolution

We deeply integrate electronic lab notebooks, AI large models, and human scientific research knowledge graphs throughout core stages such as molecular design, experiment optimization, and report generation. Through continuous iteration and evolution, we aim to transform data into insights, elevate information into decisions, and truly unlock the intelligent potential of data.

3.Compliance built-In, not an afterthought

From the very beginning, the platform is designed with embedded compliance requirements from major global regulatory agencies such as the FDA and NMPA (e.g., 21 CFR Part11、ALOCA+). This makes compliance and audit trails a natural part of the workflow, significantly reducing regulatory submission risks.

4.Domain-focused professional services, not generic implementation

We provide professional services led by domain experts. Our implementation team not only understands the technology but also has years of in-depth experience in the field of small molecule innovative drug R&D. By leveraging best practices from over 700 clients, we help you quickly get started and plan the optimal implementation path, ensuring the platform perfectly aligns with your R&D workflows.

5.Commitment to continuous success, not one-time delivery

We maintain a dedicated Customer Success team to provide you with ongoing support following the system's launch. This team will proactively assist you in optimizing your workflows, assess your core requirements, continuously iterate on new features, and offer forward-looking recommendations to ensure you consistently maximize the return on your investment.

6.Deep understanding of small molecule innovative drug R&D

Every feature and scenario design is rooted in our profound understanding of this field—specifically its specialized know-how, R&D challenges, working habits, and regulatory landscape. This translates into less need for customization, a superior fit for your operations, and a solution that allows experts in small-molecule innovative drugs to directly address your specific pain points.

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