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
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.
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.
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.
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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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