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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,320 datasets
Jincong Zhuo published data on the discovery of povorcitinib (INCB054707), an orally bioavailable and isoform-selective Janus kinase 1 (JAK1) inhibitor. The dataset, last updated on 2026-05-27, includes protein crystallography data in PDB format, totaling 175.2 KB. It supports the compound's development for treating inflammatory and autoimmune diseases.
386.2 KB of structural data for the JAK1-selective inhibitor povorcitinib (INCB054707), authored by Jincong Zhuo and last updated in May 2026. The dataset, shared on figshare under a CC-BY-NC-4.0 license, includes protein crystallography information supporting the compound's selectivity and improved pharmacokinetics. It was used to demonstrate dose-dependent efficacy in murine arthritis models.
Three data sets contain compounds with multi- or single-target activity assembled from the PubChem BioAssay database. They were deposited by Christian Feldmann of the University of Bonn for use in promiscuity predictions. The data structure is described in an accompanying readme file and a forthcoming data note.
Swarit Jasial from the University of Bonn provides data sets of promiscuous PAINS (PROM_PAINS) and dark chemical matter PAINS (DCM_PAINS). Support vector machine models built on original and balanced training data are included. The dataset is available under an Open Access (green) license.
A list of 221 drug-unique scaffolds that represented approved drugs but were not detected in currently available bioactive compounds. For each scaffold, the corresponding approved drug(s) are listed with their IDs in DrugBank and names, and structures are provided in canonical SMILES representation. The dataset was provided by Ye Hu from the University of Bonn.
A collection of molecular scaffolds and Matched Molecular Pair (MMP) cores derived from high-confidence bioactive compounds in the ChEMBL 20 database. It includes 35,872 target-based BM scaffolds for Ki and 74,379 for IC50, among other counts for CSKs and MMP cores. The dataset was compiled by Ye Hu at the University of Bonn.
Pubchem Compounds Tested In Primary And Confirmatory Assays contains 437,257 chemical compounds assembled from the PubChem BioAssay collection. The dataset was compiled by Swarit Jasial at the University of Bonn and includes compound identifiers, assay counts, and activity annotations. Each compound was tested in both primary and confirmatory assays.
Nine compound activity classes were assembled from the ChEMBL version 22 database. The dataset also includes a descriptor list for use in quantitative structure-activity relationship modeling. It was created by Tomoyuki Miyao at the University of Bonn for research into differential evolution algorithms.
Three distinct sets of approved drugs are linked to ChEMBL bioactivity records across individual time intervals. The approved drug list originates from the DrugBank database. Each drug entry includes associated activity data categorized by varying levels of confidence.
236,292,595 three-dimensional activity cliffs were systematically identified from X-ray structures in the Protein Data Bank. Norbert Furtmann at the University of Bonn compiled these cliffs based on Ki, IC50, and combined Ki/IC50 measurements. The dataset also includes 2D structural analogs of the cliff compounds sourced from the ChEMBL database release 19.
Ye Hu at the University of Bonn assembled two sets of compound activity records from ChEMBL release 21. The data traces compound-target combinations back to their original publications, providing potency measurements and publication references. A separate list of unique publications is included for each set.
A set of kinase inhibitors and scaffolds assembled from ChEMBL release 18. The data includes high-confidence activity assessments for compound and scaffold coverage of the human kinome. It was provided by Ye Hu from the University of Bonn.
Wave function coefficients for silicon and germanium computed on a 10x10x10 uniform k mesh. The data includes results both with and without all-electron reconstruction, generated by Sinéad M. Griffin at Lawrence Berkeley National Laboratory. It is intended for use with the EXCEED-DM framework to compute electronic excitation rates induced by dark matter.
D. H. Everett authored this document as a companion to guidelines for reporting physisorption data for gas/solid systems. The text supplements the discussion of adsorption at the solid/solution interface found in the IUPAC Manual of Symbols and Terminology. It is a methodological reference from the University of Bristol, though its last update date is unknown.
MOSART simulation output for compound flood risk assessment in the contiguous United States. The data was produced by Dongyu Feng of the Pacific Northwest National Laboratory using the E3SM source code. The repository includes source code for running simulations and performing statistical analysis.
PMTPFAS is a consolidated list of fluorine-containing compounds extracted from three major suspect lists for PMT (persistent, mobile, toxic) substances. The dataset, created by Emma Schymanski at the University of Luxembourg, specifically focuses on entries containing fluorine, though not all are necessarily PFAS. Two salt entries were modified to isolate their fluorine-containing components.
A database of alchemical predictions for a series of 14-electron diatomic molecules, published as supplementary information to a research paper. The data were calculated using eight different basis sets. The dataset was authored by Giorgio Domenichini from the University of Basel.
Tobias Saalfeld from RWTH Aachen University provides measurement and simulation data for a low-IF receiver system. The dataset includes raw single-bit output streams from a sigma-delta analog-to-digital converter and results for DFT-based Received Signal Strength Indicator calculations. Measurement files capture the RSSI dynamic range, while simulation files contain results for the RSSI calculation algorithm.
DFT-optimized molecular structures from the paper 'Improving the Activity of M-N4 Catalysts for the Oxygen Reduction Reaction by Electrolyte Adsorption'. Separate databases contain structures with Cr, Mn, Fe, and Co as the central metal atom in the M-N4 motif, plus molecular references. Katrine L. Svane from the Technical University of Denmark authored the data.
63 protein-derived peptide fragments and two unknown medium-molecular-weight compounds were identified in plasma samples from hyperlipidemia patients. The dataset was generated using a novel capillary electrophoresis–mass spectrometry platform with a 60-fold increased injection volume and detection limits of 10 pg/mL. Tomoaki Nitta authored this dataset, which was last updated on 2026-05-27.