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Cheminformatics and Data Mining Approaches for Exploring the Alternatives Testing Landscsape: Case Studies in ToxCast and Skin Sensitization (BOSC CSS)
Citation:
Richard, A., G. Patlewicz, J. Fitzpatrick, Chris Grulke, I. Thillainadarajah, AND A. Williams. Cheminformatics and Data Mining Approaches for Exploring the Alternatives Testing Landscsape: Case Studies in ToxCast and Skin Sensitization (BOSC CSS). Presented at BOSC CSS Meeting, RTP, NC, November 16 - 18, 2016. https://doi.org/10.23645/epacomptox.5179060
Impact/Purpose:
Poster presentation at the BOSC CSS meeting in RTP, NC on Cheminformatics and Data Mining Approaches for Exploring the Alternatives Testing Landscape using Case Studies in ToxCast and Skin Sensitization
Description:
Cheminformatics approaches and structure-based rules are being used to evaluate and explore the ToxCast chemical landscape and associated high-throughput screening (HTS) data. We have shown that the library provides comprehensive coverage of the knowledge domains and target inventories of interest to the Agency. Building on this work, we illustrate how ToxPrint chemotypes (CTs) - an objective, transparent, and reproducible set of chemical substructural features defining local chemical neighborhoods - can be used to profile and probe chemical bioactivity enrichment patterns across various chemical “activity” sets and in relation to the in vitro data landscape. Lastly, we critically evaluate some common structure-based assumptions associated with the induction of skin sensitization (SS), that serve as key inputs into the Integrated Approach to Testing & Assessment (IATA) guidelines and Adverse Outcome Pathways (AOP) for this well-studied endpoint.
URLs/Downloads:
DOI: Cheminformatics and Data Mining Approaches for Exploring the Alternatives Testing Landscsape: Case Studies in ToxCast and Skin Sensitization (BOSC CSS)
CSS POSTER_BOSC_RICHARD_PATLEWICZ_FINAL 081116.PDF (PDF, NA pp, 1669.416 KB, about PDF)