The latest LIMS software for Chemistry in 2025

With huge costs and long development timelines associated with getting new drugs on the market, a wide selection of software tools have been developed to help pharma organisations to more effectively and efficiently develop new candidate drugs.

In such a hugely competitive market, even getting a drug to market a few months early can substantially affect profitability. Equally, setbacks and delays in the development and research process can greatly impact the potential cost of successful drugs or the outright success of a new compound.

In modern chemical research facilities, Laboratory Information Management Systems (LIMS) are playing a key role in orchestrating workflows, managing data, and ensuring regulatory compliance.

Understanding laboratory informatics

LIMS platforms serve as the digital backbone of chemical research operations, offering centralised sample management and tracking; automated workflow scheduling and monitoring; quality control and assurance documentation; regulatory compliance management; integration with analytical instruments and real-time data capture and analysis

Modern LIMS solutions have evolved beyond basic sample tracking to become comprehensive laboratory ecosystem managers. They now interface seamlessly with Electronic Laboratory Notebooks (ELNs), Scientific Data Management Systems (SDMS), and various analytical instruments, creating a unified digital laboratory environment.

Key software categories in chemical research

• Today's chemistry software landscape has a number of specialist areas:
  LIMS
• Data curation and management systems
• Quantitative structure-activity relationship (QSAR) analysis tools
• Ligand-based design platforms
• AI and deep learning-powered discovery solutions
• Instrument integration and control systems

LIMS software for chemistry on the market now

ACD/Labs Spectrus and Percepta’s platform integrates with existing LIMS infrastructure. It offers machine-readable structured output, enhanced decision support systems, and comprehensive laboratory workflow management. Its LIMS integration capabilities enable real-time data flow between analytical instruments and enterprise systems, while its browser-based technologies facilitate remote access to laboratory resources and data management tools.

Agilent SLIMS offers a laboratory digitisation platform that seamlessly combines LIMS and ELN capabilities, with particular strength in chemical analysis workflows. The platform enables comprehensive workflow management, from analytical request submission to final reporting, while ensuring proper instrument and reagent validation. Its bidirectional instrument connectivity, particularly with the OpenLab software suite, makes it especially valuable for chemistry laboratories requiring precise analytical data management. The system's cloud-ready architecture allows for flexible deployment options, while its customisable reporting tools facilitate regulatory compliance and customer communication.

Alvascience Suite provides a LIMS-integrated platform for chemical research through its interconnected modules. The alvaMolecule component handles data curation and visualisation, while alvaDesc calculates molecular descriptors. AlvaModel and alvaRunner work in tandem with laboratory LIMS to handle regression modeling and deployment, while alvaBuilder facilitates de novo molecular design. This integration ensures seamless data flow from laboratory instruments through to final analysis.

Biovia's Lab Management modules feature specialist capabilities for chemical sample management and analysis. The platform integrates with laboratory instruments and automates data transfer across operations, making it particularly valuable for chemistry workflows. As part of Biovia's Unified Lab offering, it combines with Electronic Lab Notebooks and Materials Management tools to provide a complete cloud-based solution for regulated chemical research environments.

CDD Vault is a web-based informatics platform that combines traditional LIMS functionality with advanced drug discovery capabilities. Its interface accommodates users of all experience levels, offering seamless data migration and robust search capabilities. The platform's LIMS features include sample tracking, workflow management, and instrument integration, while its drug discovery tools provide sophisticated SAR tables and visualisation options, all within a scalable hosting solution.

Certara D360 is a LIMS-enabled platform enhanced with deep learning capabilities. The software integrates structured and unstructured laboratory data while providing automated property prediction and novel structure generation. Its LIMS functionality extends to population-based modeling through Simcyp Simulator Version 22, enabling comprehensive laboratory data management alongside advanced analytics for small molecules and biologics.

Cresset Software Solutions specialises in 3D molecular electrostatics and shape analysis, with LIMS integration capabilities. The Flare platform offers comprehensive ligand-based and structure-based drug design, while Spark provides innovative scaffold-hopping and R-group replacement. Both tools interface with laboratory LIMS systems to ensure consistent data management and workflow optimisation across research operations.

Iktos Makya delivers an AI-powered SaaS platform that integrates seamlessly with existing LIMS infrastructure. The platform combines automated de novo drug design with multi-parametric optimisation and virtual lead design capabilities. Its LIMS integration ensures that laboratory data flows efficiently through the drug candidate identification process, accelerating research workflows while maintaining data integrity.

Intellegens Alchemite brings deep learning capabilities to laboratory environments through LIMS integration. The platform provides web-based data analysis, rapid model building, and optimisation tools, accessible through an no-code interface. Its LIMS connectivity ensures that laboratory data can be immediately analysed and visualised, supporting real-time decision-making in research environments.

The Labguru Electronic Lab Notebook was created by scientists for scientists, with an intuitive and user-friendly interface facilitating onboarding and simplifying every aspect of research. Flexible, configurable, cloud-based and feature-rich, LabLynx’s ELab LIMS moulds around a lab’s specific requirements to provide a comprehensive, user-friendly sample management system.

ELab LIMS is industry agnostic and can be configured to a lab’s specific processes and industries, while retaining scalability. LabLynx’s laboratory experts and application engineers work with you to adjust the system into a solution that meets your needs. They designed their LIMS to be cloud-based and browser-agnostic. The ELN software provides the structure necessary to organise data and get the most out of results, without compromising on flexibility and adaptability.

LabVantage provides a LIMS platform, with embedded ELN, LES, and SDMS, which helps labs run more efficiently – automating tasks, eliminating paper, and integrating with instruments and systems. This helps to minimise the risk of project delays or failures. The system easily adapts to evolving business requirements and cybersecurity protection needs.

LabWare’s Enterprise Laboratory Platform (ELP) combines the LabWare LIMS solution with LabWare ELN, a comprehensive and fully integrated Electronic Laboratory Notebook application. With LabWare 8 as its foundation, this platform enables companies to optimise compliance, improve quality, increase productivity and reduce costs. LabWare’s ELP brings together a range of capabilities to optimise laboratory workflows while at the same time helping to rationalise an organisation’s IT portfolio.

OpenEye Scientific Orion offers a cloud-based platform that extends traditional LIMS capabilities into advanced computational chemistry. The platform includes comprehensive suites for small molecule discovery, antibody research, and formulations, along with quantum chemistry capabilities through its Gaussian Module. Its AWS-powered computing infrastructure ensures seamless integration with laboratory systems while providing scalable computational resources.

Optibrium StarDrop delivers a comprehensive platform that bridges LIMS functionality with advanced chemical analysis tools. The software provides sophisticated small molecule design tools and optimisation capabilities, while its Cerella integration with Alchemite deep learning enhances predictive modeling. The platform's LIMS integration ensures efficient data flow between laboratory instruments and analysis tools.

Merck Synthia represents the next generation of retrosynthesis platforms with built-in LIMS capabilities. The system leverages over 100,000 hand-coded reaction rules to identify optimal synthesis routes while maintaining complete laboratory data integration. Its LIMS functionality enables tracking of starting materials, reaction conditions, and synthesis outcomes, while its optimisation algorithms help reduce costs and streamline synthetic procedures.

Revvity Signals provides a comprehensive laboratory informatics ecosystem that combines LIMS functionality with advanced research and development capabilities. The platform unifies laboratory operations through its integrated informatics solution, offering seamless sample management, instrument integration, and workflow automation. Its standout feature is the ability to aggregate and analyse both structured and unstructured scientific data across the entire R&D lifecycle. The platform's AI-powered analytics help research organisations transform raw laboratory data into actionable insights, while its compliance tools ensure adherence to regulatory requirements.

This is not an exhaustive list, if you would like to be included, please contact editor.scw@europascience.com.