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Building a Diverse and Experimentally-Curated Fragment Library
EP22943
Poster Title: Building a Diverse and Experimentally-Curated Fragment Library
Submitted on 01 May 2015
Author(s): Andrew Lowerson, Steven LaPlante, Patrick McCarren, and Michael Serrano-Wu
Affiliations: Key Organics Limited, Cornwall, UK, NMX Research and Solutions, Montreal, Broad Institute, Cambridge, MA, USA CA,
This poster was presented at CHI Drug Discovery 2015, San Diego
Poster Views: 1,558
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Poster Information
Abstract: Fragment libraries are commonly assembled by Rule of 3 filtering followed by manual curation. However, the robust experimental data that ensures the proper physicochemical attributes needed for high-concentration screening is often lacking and replaced instead by in silico calculations of uncertain predictive value. A fragment collection with experimentally-determined aqueous solubility will address a major source of false positives and attrition in fragment screening libraries: Aggregation, Stability, and Solubility. 1H NMR spectral data in aqueous buffer will further enable practitioners to rapidly build fragment pools and initiate screening.Summary: Presenting a new fragment collection with experimentally-determined aqueous solubility that will address a major source of false positives and attrition in fragment screeningReferences: 1. Bradley C. Pearce , Michael J. Sofia, Andrew C. Good, Dieter M. Drexler, and David A. Stock. An Empirical Process for the Design of High-Throughput Screening Deck Filters.
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5. Robert F. Bruns and Ian A. Watson. Rules for identifying potentially reactive or promiscuousReport abuse »
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