Nathaniel Charest
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View article: Molecular similarity in chemical informatics and predictive toxicity modeling: from quantitative read-across (q-RA) to quantitative read-across structure–activity relationship (q-RASAR) with the application of machine learning
Molecular similarity in chemical informatics and predictive toxicity modeling: from quantitative read-across (q-RA) to quantitative read-across structure–activity relationship (q-RASAR) with the application of machine learning Open
This article aims to provide a comprehensive critical, yet readable, review of general interest to the chemistry community on molecular similarity as applied to chemical informatics and predictive modeling with a special focus on read-acro…
View article: Free and open-source QSAR-ready workflow for automated standardization of chemical structures in support of QSAR modeling
Free and open-source QSAR-ready workflow for automated standardization of chemical structures in support of QSAR modeling Open
The rapid increase of publicly available chemical structures and associated experimental data presents a valuable opportunity to build robust QSAR models for applications in different fields. However, the common concern is the quality of b…
View article: Discovering pathways through ribozyme fitness landscapes using information theoretic quantification of epistasis
Discovering pathways through ribozyme fitness landscapes using information theoretic quantification of epistasis Open
The identification of catalytic RNAs is typically achieved through primarily experimental means. However, only a small fraction of sequence space can be analyzed even with high-throughput techniques. Methods to extrapolate from a limited d…
View article: Discovering pathways through ribozyme fitness landscapes using information theoretic quantification of epistasis
Discovering pathways through ribozyme fitness landscapes using information theoretic quantification of epistasis Open
The identification of catalytic RNAs is typically achieved through primarily experimental means. However, only a small fraction of sequence space can be analyzed even with high-throughput techniques. Methods to extrapolate from a limited d…
View article: Transparency in Modeling through Careful Application of OECD’s QSAR/QSPR Principles via a Curated Water Solubility Data Set
Transparency in Modeling through Careful Application of OECD’s QSAR/QSPR Principles via a Curated Water Solubility Data Set Open
The need for careful assembly, training, and validation of quantitative structure-activity/property models (QSAR/QSPR) is more significant than ever as data sets become larger and sophisticated machine learning tools become increasingly ub…