Chemical Data Collections

Research data for paper "Ethoxycarbonyl functionalized Tröger’s base alongside its congener dihydroquinazoline: a trick with crystallization"

Highest active compound was docked into the protein structure.

PM6 optimised cartesian coordinates of 1589 organic molecules extracted from the EADB.

Experimental binding affinities (logRBA) were retrieved from the Estrogenic Activity Database (EADB) and compounds with large uncertainties were removed to yield 1589 data points. Molecular descriptors were computed using 3D molecular structures that were generated using their respective SMILES codes in EADB. The data may be used to train and evaluate the performance of machine learning methods or binding free energy calculations.

The nineteen total data sets, directly provided in this work, are of Raman microspectroscopic mapping measurements collected on TiO2-II-bearing grains from the four spherule layers—Carawine spherule layer (CSL), Jeerinah spherule layer (JSL), Monteville spherule layer (MSL), and Bee Gorge spherule layer (BGSL). Of the nineteen data sets, fifteen data sets are deemed “high spectral” resolution data and four are deemed “high spatial” resolution data. The “high spectral” resolution data are collected using typically 20 by 20 spectral grids with long integration times and co-averages. The “high spatial” resolution data are collected using 100 by 100 spectral grids with short integration times and no co-averages. Of the “high spectral” resolution data, one data set is of a CSL grain, two data sets are of a JSL grain, five data sets are of MSL grains, and seven data sets are of BGSL grains. Of the “high spatial” resolution data, one data set is of a JSL grain, two data sets are of MSL grains, and one data set is of a BGSL grain. Each available data set is stored as a two-dimensional matrix. The columns of this matrix are the number of spectra collected—typically 400 total Raman spectra for the “high spectral” resolution data and 10,000 total Raman spectra for the “high spatial” resolution data—which correspond to the location of the collected Raman spectrum. The rows of this matrix are the spectral region—70 to 1550 cm-1 in increments of 0.5 cm-1.

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An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

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