A leading pharmaceutical company sought to enhance its drug discovery process by integrating its Laboratory Information Management System (LIMS) with an internal AI/ML-driven cheminformatics platform. The goal was to improve data accessibility, streamline workflows, and accelerate the identification of promising drug candidates.
The integration aimed to support various critical research areas, including reaction pathway prediction by leveraging AI-driven models to anticipate chemical reaction outcomes and optimize synthesis routes, biological assay validation to enhance the accuracy of high-throughput screening and in-vitro testing through automated data analysis, chemical properties analysis using ML algorithms to predict physicochemical properties and optimize molecular design, and ADME (Absorption, Distribution, Metabolism, and Excretion) analysis through predictive modeling to assess pharmacokinetic properties and reduce late-stage failures.
Impact we deliver
The integration of LIMS with the AI/ML cheminformatics platform significantly enhanced operational efficiency and research capabilities. By eliminating data silos, researchers gained real-time access to critical experimental and computational data, reducing retrieval and analysis time. The scalable infrastructure enabled the seamless processing of large datasets, improving predictive modeling and data-driven decision-making. Standardization of data formats facilitated smoother cross-functional collaboration and improved the reproducibility of results. Additionally, robust security and compliance measures ensured regulatory adherence while maintaining data integrity, positioning the company as a leader in digital transformation within pharmaceutical research.
10
datapoints processing
5
customised personas
3
improved workflow efficiency
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Our solutions
Molecule management
Developed RESTful APIs to enable seamless data exchange between LIMS and the AI/ML platform. Managing requests from each vendors securely, and directing the request to each persona as per the application flow to make sure highest efficiency to work with.
Managing pathway viewer
Interactive pathway browser UI to view reaction pathway from RDF and CSV files. This visualizes chemical transformations, depicting reactants, intermediates, and products in a structured manner. It aids researchers in understanding reaction mechanisms, energy profiles, and kinetics, enhancing data interpretation for cheminformatics, drug discovery, and computational chemistry applications.
Process management
Designed, build and delivered process management orchestrating workflows, resources, and automation to optimize efficiency across large, complex systems. It ensures seamless coordination, real-time monitoring, and adaptability, enabling organisations to handle high-throughput operations, enhance productivity, and maintain compliance in dynamic, data-intensive environments.
Intutive
human-centred design with
persona based workflow
Scalable
designed the system for
scalability and efficiency
Integration
seamless integration of
multiple API and pipelines
Our approach
Cloud-based data lake
Migrated to a secure, scalable cloud-based data lake, enabling real-time access, seamless collaboration, and enhanced computational capacity for high-throughput experimental and cheminformatics data. Implemented role-based access controls, MFA, encryption, and audit trails to ensure data security, traceability, and compliance with industry regulations, including FDA 21 CFR Part 11 and GDPR, minimizing compliance risks.
Compliance & security
Implemented role-based access controls, multi-factor authentication, and encrypted data storage to protect sensitive information. Established audit trails for traceability, ensuring adherence to industry regulations (e.g., FDA 21 CFR Part 11, GDPR) and minimizing compliance risks.
Technology stack
Front-end
Database
APIs
Deployment
SSO authentication
Deployment and management
Microservices and containers
Messaging service
Object storage
Secure secrets storage
Data cache
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