Found 24 datasets matching "chemical binding".
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Results from Quantitative Interspecies Thermal Shift Assay (QITSA) and molecular docking. This dataset is associated with the following publication: Han, J., J. Fu, J. Sun, D.R. Hall, D. Yang,...
Search relevance: 131.78 | Views last month: 0 -
Datasets used in ORD-023413: Frequent Modulation of the Sterol Regulatory Element Binding Protein (SREBP) by Chemical Exposure in the Livers of Rats. This dataset is associated with the...
Search relevance: 124.00 | Views last month: 1 -
Table showing samples and associated scattering paths, interatomic distance, coordination number, energy shift, and error factors. This dataset is associated with the following publication: Li,...
Search relevance: 86.33 | Views last month: 0 -
NIST X-ray Photoelectron Spectroscopy Database XPS contains over 33,000 data records that can be used for the identification of unknown lines, retrieval of data for selected elements (binding...
Search relevance: 79.16 | Views last month: 3 -
Marci Smeltz, John F. Wambaugh, and Barbara A. Wetmore, Plasma Protein Binding Evaluations of Per- and Polyfluoroalkyl Substances for Category-Based Toxicokinetic Assessment, Chemical Research in...
Search relevance: 59.30 | Views last month: 1 -
Current studies on nontarget analysis and toxicities of PFASs are disconnected, due to the challenges posed by the large numbers (>1,000) and diverse structures of PFASs. The SECC method provides...
Search relevance: 50.76 | Views last month: 0 -
Phenones and hydroxy benzophenones are widely used as UV radiation filters, and in the manufacturing of insecticides and pharmaceuticals. Understanding the ability of these chemicals to mimic the...
Search relevance: 49.04 | Views last month: 0 -
Background Several Retinoic Acid Receptors (RAR) agonists have therapeutic activity against a variety of cancer types; however, unacceptable toxicity profiles have hindered the...
Search relevance: 45.02 | Views last month: 2 -
The dataset has all of the information used to create and evaluate 3 independent QSAR models for the fraction of a chemical unbound by plasma protein (Fub) for environmentally relevant chemicals....
Search relevance: 43.88 | Views last month: 20 -
Background This work represents an extensive MD simulation / water-dynamics studies on a series of complexes of inhibitors (leupeptin, E-64, E-64-C, ZPACK) and plant cysteine proteases...
Search relevance: 42.93 | Views last month: 0 -
Read-across is an important data gap filling technique used within category and analog approaches for regulatory hazard identification and risk assessment. Although much technical guidance is...
Search relevance: 42.75 | Views last month: 0 -
Background The physico-chemical properties of chlorophylls b and c have been known for decades. Yet the mechanisms by which these secondary chlorophylls support assembly and accumulation...
Search relevance: 40.51 | Views last month: 0 -
Data and supplemental files from COMPARA (A large-scale modeling project). COMPARA combined multiple models developed in collaboration with modelers and computational toxicology scientists from 25...
Search relevance: 38.77 | Views last month: 0 -
The present invention teaches a marker useful for detection and measurement of free radical damage. Specifically, the invention takes advantage of alterations which occur to the N-terminus of the...
Search relevance: 38.23 | Views last month: 0 -
Background Molecular mechanics (MM) and quantum chemical (QM) calculations are widely applied and powerful tools for the stereochemical and conformational investigations of molecules....
Search relevance: 37.68 | Views last month: 0 -
A two-phased bench-scale study was conducted to evaluate various sorbents for possible use as chemical stabilizing agents, along with cement solidification, for possible use in an in-situ...
Search relevance: 37.19 | Views last month: 0 -
Background Modern drug discovery is concerned with identification and validation of novel protein targets from among the 30,000 genes or more postulated to be present in the human...
Search relevance: 34.18 | Views last month: 0 -
A diverse data set of 1667 chemicals with AR experimental activity were provided by the U.S. EPA from the oxicity Forecaster (ToxCast) program which generates data using in vitro high-throughput...
Search relevance: 34.18 | Views last month: 0 -
The US EPA Toxicity Forecasting (ToxCast) project has involved the generation of large amount of high throughput in vitro data (Over 4000 chemicals tested in between 100 and 700 assays). This data...
Search relevance: 33.41 | Views last month: 0 -
S-parameter, Matlab Analysis files for "Quantifying the Effect of Guest Binding on Host Environment Associated Data"Abstract:The environment around a host-guest complex is defined by of...
Search relevance: 31.05 | Views last month: 0
