Michael‐Rock Goldsmith
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View article: Advanced atom-level representations for protein flexibility prediction utilizing graph neural networks
Advanced atom-level representations for protein flexibility prediction utilizing graph neural networks Open
Protein dynamics play a crucial role in many biological processes and drug interactions. However, measuring, and simulating protein dynamics is challenging and time-consuming. While machine learning holds promise in deciphering the determi…
View article: Exposure Prioritization (Ex Priori): A Screening-Level High-Throughput Chemical Prioritization Tool
Exposure Prioritization (Ex Priori): A Screening-Level High-Throughput Chemical Prioritization Tool Open
To estimate potential chemical risk, tools are needed to prioritize potential exposures for chemicals with minimal data. Consumer product exposures are a key pathway, and variability in consumer use patterns is an important factor. We desi…
View article: Biomarkers: key to exposure reconstruction
Biomarkers: key to exposure reconstruction Open
AccessScience is an authoritative and dynamic online resource that contains incisively written, high-quality educational material covering all major scientific disciplines. An acclaimed gateway to scientific knowledge, AccessScience is con…
View article: Quantitative Structure-Activity Relationship (QSAR) modeling to predict the transfer of environmental chemicals across the placenta
Quantitative Structure-Activity Relationship (QSAR) modeling to predict the transfer of environmental chemicals across the placenta Open
The increasing diversity of environmental chemicals in the environment, some of which may be developmental toxicants, is a public health concern. The aim of this work was to contribute to the development of rapid and effective methods to a…
View article: High-throughput PBTK models for <i>in vitro</i> to <i>in vivo</i> extrapolation
High-throughput PBTK models for <i>in vitro</i> to <i>in vivo</i> extrapolation Open
HTTK benefits chemical risk assessors with its ability to support rapid chemical screening/prioritization, perform IVIVE, and provide provisional TK modeling for large numbers of chemicals using only limited chemical-specific data. Althoug…
View article: Ex Priori: A Screening-Level Chemical Prioritization Dashboard for Consumer Exposures
Ex Priori: A Screening-Level Chemical Prioritization Dashboard for Consumer Exposures Open
Presentation to the Society of Toxicology annual meeting March 2021, March 12-26, 2021
View article: Atomic contribution mapping and exploration with reverse fingerprinting (ACME-RF): Assigning toxicological endpoints to chemical structure at atomic resolution
Atomic contribution mapping and exploration with reverse fingerprinting (ACME-RF): Assigning toxicological endpoints to chemical structure at atomic resolution Open
Presentation to the Society of Toxicology annual meeting March 2021, March 12-26, 2021
View article: Developing a Physiologically-Based Pharmacokinetic Model Knowledgebase in Support of Provisional Model Construction
Developing a Physiologically-Based Pharmacokinetic Model Knowledgebase in Support of Provisional Model Construction Open
Developing physiologically-based pharmacokinetic (PBPK) models for chemicals can be resource-intensive, as neither chemical-specific parameters nor in vivo pharmacokinetic data are easily available for model construction. Previously develo…
View article: Characterization and prediction of chemical functions and weight fractions in consumer products
Characterization and prediction of chemical functions and weight fractions in consumer products Open
Assessing exposures from the thousands of chemicals in commerce requires quantitative information on the chemical constituents of consumer products. Unfortunately, gaps in available composition data prevent assessment of exposure to chemic…
View article: Computational Exposure Science: An Emerging Discipline to Support 21st-Century Risk Assessment
Computational Exposure Science: An Emerging Discipline to Support 21st-Century Risk Assessment Open
Egeghy PP, Sheldon LS, Isaacs KK, Özkaynak H, Goldsmith M-R, Wambaugh JF, Judson RS, Buckley TJ. 2016. Computational exposure science: an emerging discipline to support 21st-century risk assessment. Environ Health Perspect 124:697-702; htt…
View article: A Workflow to Investigate Exposure and Pharmacokinetic Influences on High-Throughput <i>in Vitro</i> Chemical Screening Based on Adverse Outcome Pathways
A Workflow to Investigate Exposure and Pharmacokinetic Influences on High-Throughput <i>in Vitro</i> Chemical Screening Based on Adverse Outcome Pathways Open
Phillips MB, Leonard JA, Grulke CM, Chang DT, Edwards SW, Brooks R, Goldsmith MR, El-Masri H, Tan YM. 2016. A workflow to investigate exposure and pharmacokinetic influences on high-throughput in vitro chemical screening based on adverse o…