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9 results for “Medicinal chemistry”
Geographical distribution of co-authors of Nobel laureates 1994-2018 in Physics, Chemistry and Physiology or Medicine
<p>Geographical distribution of co-authors of Nobel laureates 1994-2018 in Physics, Chemistry and Physiology or Medicine. Appendix to the article «Quantitative analysis of the co-publications of Ukrainian scientists with the Nobel laureates 1994-2018 in Science».</p>
Nobel Prize winners in Physics, Chemistry and Medicine or Physiology 1994-2018
<p>The lists of Nobel Prize winners in Physics, Chemistry and Medicine or Physiology 1994-2018 + theirs Scopus ID's and theirs affiliations at the time of the award.</p>
The ‘SAR Matrix’ method and its extensions for applications in medicinal chemistry and chemogenomics
<p>SD files of data sets reported in the manuscript that are used to generate the SARMs and CSMs are uploaded. The given data sets are represented by the corresponding figure numbers (as reported in the publication). The file format is provided in the file 'description.txt'.</p>
Nobel Laureates' publications 1994-2018 in Physics, Chemistry and Physiology or Medicine co-authored with scientists from Ukraine
<p>Publications of Nobel Laureates 1994-2018 in Physics, Chemistry and Physiology or Medicine , co-authored with scientists from Ukrainian institutions. Appendix to the article «Quantitative analysis of the co-publications of Ukrainian scientists with the Nobel laureates 1994-2018 in Science».</p>
Programs for chemoinformatics and computational medicinal chemistry
<p>Programs provided herein are a part of a freely available database of annotated compound data sets and software tools developed in our laboratory for chemoinformatics and computational medicinal chemistry. The original release is described in the following article:<br /> <br /> Hu Y, Bajorath J: Freely available compound data sets and software tools for chemoinformatics and computational medicinal chemistry applications [v1; ref status: indexed, http://f1000r.es/Mu9krs] <em>F1000Research</em> 2012; 1:11 (doi: 10.12688/f1000research.1-11.v1).<br /> <br /> The updated version containing the data provided herein will be described in a forthcoming data note in <em>F1000Research</em>.</p>
Data sets for chemoinformatics and computational medicinal chemistry
<p>Data sets provided herein are a part of a freely available database of annotated compound data sets and software tools developed in our laboratory for chemoinformatics and computational medicinal chemistry. The original release is described in the following article:<br /> <br /> Hu Y, Bajorath J: Freely available compound data sets and software tools for chemoinformatics and computational medicinal chemistry applications [v1; ref status: indexed, http://f1000r.es/Mu9krs] <em>F1000Research </em>2012; 1:11 (doi: 10.12688/f1000research.1-11.v1).<br /> <br /> The updated version containing the data provided herein will be described in a forthcoming data note in <em>F1000Research</em>.</p>
A CLOSE-UP LOOK AT THE CHEMICAL SPACE OF COMMERCIALLY AVAILABLE BUILDING BLOCKS FOR MEDICINAL CHEMISTRY
<p>The ability to efficiently synthesize desired compounds can be a limiting factor for chemical space exploration in drug discovery. This ability is conditioned not only by the existence of well-studied synthetic protocols but also by the availability of corresponding reagents, so-called building blocks (BB). In this work, we present a detailed analysis of the chemical space of 400K purchasable BB. The chemical space was defined by corresponding synthons – fragments contributed to the final molecules upon reaction. They allow an analysis of BB physicochemical properties and diversity, unbiased by the leaving and protective groups in actual reagents. The main classes of BB were analyzed in terms of their availability, rule-of-two-defined quality, and diversity. Available BBs were eventually compared to a reference set of biologically relevant synthons derived from ChEMBL fragmentation, in order to illustrate how well they cover the actual medicinal chemistry needs. This was performed on a newly constructed universal generative topographic map of synthon chemical space, allowing to visualize both libraries and analyze their overlapping and library-specific regions.</p> <p>The dataset includes annotated synthons extracted from ChEMBL and publicly available.</p>
Supplementary Table 1. Characteristics of the Group 1 data journals that publish in the fields of biology, environmental science, chemistry, medicine, and health sciences
<p>Supplementary Table 1. Characteristics of the Group 1 data journals that publish in the fields of biology, environmental science, chemistry, medicine, and health sciences.</p> <p>This file is a digital supplement to William H. Walters, "Data journals: incentivizing data access and documentation within the scholarly communication system," <em>Insights: The UKSG Journal</em> 33, article 18 (June 10, 2020), 1–20, <a href="http://doi.org/10.1629/uksg.510">http://doi.org/10.1629/uksg.510</a>.</p>
Data related to: MACHINE LEARNING AND QUANTUM MECHANICS APPROACH TO MORE CHEMICALLY-AWARE MOLECULAR DESCRIPTORS FOR MEDICINAL CHEMISTRY APPLICATIONS
<p>DEMIN VS QM ELECTRONIC POTENTIAL CORRELATIONS FOR THE N:= ATOM TYPE AND THE N1 ATOM TYPE</p> <p>dEmin versus H-bond basicity scale and H-bond acidity scale </p>
ScienceDex guides
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These curated guides explain access requirements, typical timelines, costs, and reuse considerations for widely used research datasets.
Allen Brain Atlas
Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.
Annotated Behaviour and Observability Dataset (ABODe)
ABODe is a University of Edinburgh DataShare dataset for behavior classification in group-housed mice using home-cage video, identities, bounding boxes, ground-plate positions, and annotator labels.
DANDI Archive for NWB datasets
DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.
International Brain Laboratory public data
The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.
OpenNeuro
OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.