Chemography in Action: Visualization and Analysis of Chemical Space in Industrial Drug Discovery Context

<jats:p>Drug design is a data-intensive and multifaceted process, where the early stages are often hindered by limited availability of relevant high-quality data. To address this, compound libraries serve as essential tools for generating initial data and guiding screening strategies. This work provides a practitioner's perspective on the integration of chemography based on Generative Topographic Mapping (GTM) into industrial drug discovery workflows at Eli Lilly. While GTM methodology is well-established, practical guidance on deploying chemography in industrial workflows remains scarce. We address this gap by sharing operational patterns, lessons learned, and implementation strategies from multi-year use at Eli Lilly, illustrated through anonymized case studies. Through these case studies, we demonstrate how various types (density, novelty, coverage, and property) of GTM landscapes support library design and selection, screening prioritization, project trajectory tracking, and SAR exploration. Interactive GTM implementation, via platforms like Tibco Spotfire®, further empowers medicinal chemists to explore chemical space intuitively and facilitates broader access to this specialized methodology by non-experts.</jats:p>