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Transforming possibilities with AI/ML excellence

It takes 10 to 15 years and over US$2.6 billion to develop one successful drug. Despite significant investments in time and money, 90% of drug candidates in clinical trials fail. The use of AI/ML predictive models in drug discovery and development has increased substantially in recent years.

Based on the projections from Morgan Stanley Research, even if AI/ML can bring about slight improvements in early-stage drug development it might result in an additional 50 innovative treatments over the next decade. This could equate to a market opportunity exceeding $50 billion. Thus it’s a potential tool that must be leveraged by the Pharmaceutical industry.

Molecular fingerprint-based ML modeling

By utilizing GOSTAR®’s high-quality SAR datasets and harnessing KNIME’s capabilities, medicinal chemists can boost productivity, enhance decision-making, and expedite the identification of promising drug candidates.

  • Data preprocessing and integration
  • Feature engineering and selection
  • Machine learning model development and optimization

Analyzing structural similarity and diversity of small molecules

Our methodology involves using KNIME to profile the structural similarity and diversity of a set of compounds. We leverage the comprehensive GOSTAR® SAR database for this analysis, which serves as a gold standard dataset. The result is an efficient comparison of chemical structures, providing valuable insights for drug discovery and development.

  • Data identification and transformation
  • Structural similarity analysis
  • Diversity analysis and clustering

Streamlining compound identification by de-prioritizing unwanted substructures in virtual datasets

Unwanted substructures in compounds may lead to adverse effects or non-specific interactions (PAINS). To address this, we integrate knowledge from the GOSTAR® SAR database and utilize KNIME in cheminformatics pipelines for additional filtering or setting alert flags for manual inspection by medicinal chemists.

  • Data collection and preparation
  • Identification and flagging compounds that contain unwanted substructures
  • Manual inspection and report generation

Data Science

Excelra’s data scientists are committed to improving your efficiencies and simplifying your analysis process. We provide data science services that accelerate the identification of promising compounds and targets helping reduce your R&D expenditure and increase your accuracy.

Data Curation Services

In the world of AI/ML, we specialize in crafting personalized datasets tailored to bolster AI and machine learning endeavors for life scientists immersed in chemistry, biology, and clinical research. Additionally, we extend our expertise to curate key opinion leader (KOL) data, enriching your strategic decision-making processes with AI-driven insights.

Case study

Structured and analysis-ready data for AI/ML-based drug discovery

The client required high-quality, harmonized, and structured datasets of small molecules, encompassing comprehensive chemical, biological, and pharmacological data. The final objective was to integrate the standardized small molecule datasets into their internal AI/ML platform for algorithm training, toward virtual hit identification.

Why Excelra

Domain Expertise and Tailored Solutions

Our team comprises AI/ML experts and data scientists with deep knowledge of the life science domain. We understand the intricate nuances and challenges within chemistry, biology, and clinical research. This expertise allows us to create AI/ML solutions that are finely tuned to the unique demands of drug discovery research, ensuring maximum relevance and impact.

Accelerated Insights and Cost Savings

Through advanced AI/ML techniques, we expedite the identification of promising compounds, targets, and patterns. This acceleration not only expedites the research process but also leads to significant cost savings by reducing the time and resources required for experimentation and analysis. Our solutions optimize your R&D expenditure while maintaining a high level of accuracy.

Strategic Decision Empowerment

Our data analytics expertise is all about empowering strategic decisions. By harnessing AI-driven insights, you gain a comprehensive understanding of complex data sets and trends. This knowledge equips you to make informed decisions that drive your research and development efforts forward, contributing to breakthroughs and advancements.

Ready to get more from data?

Tell us your objectives.
We will help you get there.

Embark on a transformative AI/ML journey with us. Harness the power of data-driven insights, automation, and innovation to reshape your industry landscape. Get in touch to explore how our AI/ML expertise can drive your success forward.

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