Services


Overview
DataWarrior
Customization, Automation, and Workflow Integration
Training
Consulting

Overview


Alipheron is your experienced partner for professional cheminformatics solutions in pharmaceutical and biotech environments. With DataWarrior and OpenChemLib we authored some of the most widely used open-source cheminformatics projects.

Our expertise includes the development of optimized solutions for searching in ultra-large combinatorial spaces to support next-generation virtual screening campaigns in drug discovery, the development of IT Systems for pharmaceutical and biotech organizations such as compound registration systems and cheminformatics platforms, as well as integrations and customizations of DataWarrior to enable automation and workflow integrations with third-party systems.

DataWarrior


DataWarrior is one of the most widely used programs in the field of cheminformatics. It is free and open-source, and with a user base exceeding 100'000, DataWarrior stands out as a leading data visualization platform in the life sciences domain. DataWarrior combines dynamic graphical views and interactive row filtering with chemical intelligence. Visualizations like scatter plots, box plots, bar charts, and pie charts not only present numerical or categorical data but also reveal trends in your data.

DataWarrior facilitates simultaneous analysis of extensive molecular datasets. Beyond its foundational capabilities, DataWarrior calculates chemical properties, delivering reliable toxicity predictions, and simplifying tasks such as library filtering and enumeration. The platform supports the enumeration of combinatorial libraries and the creation of evolutionary libraries. Compounds can be clustered, diverse subsets can be selected, and calculated compound similarities can be utilized for multidimensional scaling methods like Kohonen nets. Physicochemical properties can be effortlessly calculated, structure-activity relationship tables can be generated, and activity cliffs can be visualized. DataWarrior’s conformation generator and its forcefield enable the creation of meaningful 3D-conformations, protein-ligand docking, shape matching, crucial features in drug discovery.

Notably, DataWarrior can be used in a fully automated fashion, since any of its interactive tasks can be arranged in predefined workflows, to repeatedly analyse and visualize new or other data in a consistent predefined way without any user interaction. Ensuring seamless integration into enterprise software landscapes, DataWarrior boasts a fully Java-based architecture compatible with all major operating systems. Learn more at openmolecules.org or directly download DataWarrior.

Customization, Automation, and Workflow Integration


We extend DataWarrior to directly access your in-house databases and workflows. It understands molecules and reactions as natural data types, which can be searched, displayed, and analysed. DataWarrior’s algorithms cover all major aspects of cheminformatics in 2D and 3D. It is fun to use and helps you to quickly understand your data.

DataWarrior can query multiple open databases like Google patents, Wikipedia, or ChEMBL. In order to also access your company’s in-house database, customization is required. DataWarrior is extensible to make this connection feasible. You may unlock the full potential of data science by seamlessly integrating DataWarrior into your IT landscape and workflows using custom developed DataWarrior plugins. You may develop your plugins yourself or may get support from us, since we specialize in DataWarrior custom plugin development.

Alipheron offers custom database plugins tailored for integration with SQL databases, including cloud-based serverless databases like Athena. Inquire about our additional support for NoSQL databases. Our database plugins provides effortless access to all DataWarrior features. Developed according to your specific needs and definitions, the plugin interacts directly with the database via SQL or utilizes an available database interface (API). The Alipheron team possesses extensive experience in accessing various data sources with DataWarrior plugins. Explore the ‘Database’ tab in DataWarrior to witness a spectrum of possibilities.

Training


Alipheron offers standard and customized training packages to academic, biotech, and pharma organizations. Contact us to discuss your requirements at contact@alipheron.com.

Consulting


We provide consulting services related to IT infrastructure, including databases, data upload and retrieval and data visualization specifically tailored for drug discovery research, including

  • Database Solutions: Advising on and implementing databases that support drug discovery research, such as compound libraries, biological data, experimental results, and more. This may involve selecting appropriate database systems, designing schemas, and optimizing data storage and retrieval.

  • Data Upload and Retrieval Systems: Developing systems that facilitate efficient uploading and retrieval of research data. This could involve creating user-friendly interfaces for researchers to upload experimental data, as well as implementing robust search and retrieval functionalities.

  • Data Visualization: Assisting in visualizing complex drug discovery data to derive insights and facilitate decision-making. This could range from creating interactive dashboards to designing data visualization pipelines.