scholarly journals Matched Molecular Pair Analysis on Large Melting Point Datasets: A Big Data Perspective

ChemMedChem ◽  
2017 ◽  
Vol 13 (6) ◽  
pp. 599-606 ◽  
Author(s):  
Michael Withnall ◽  
Hongming Chen ◽  
Igor V. Tetko
Keyword(s):  
Big Data ◽  
Melting Point ◽  
Molecular Pair ◽  
Pair Analysis

A medicinal chemistry perspective on melting point: matched molecular pair analysis of the effects of simple descriptors on the melting point of drug-like compounds

MedChemComm ◽  
2012 ◽  
Vol 3 (5) ◽  
pp. 584 ◽  
Author(s):  
Sabine Schultes ◽  
Chris de Graaf ◽  
Helmut Berger ◽  
Moriz Mayer ◽  
Andreas Steffen ◽  
...  
Keyword(s):  
Melting Point ◽  
Medicinal Chemistry ◽  
Molecular Pair ◽  
Pair Analysis

scholarly journals A structure–kinetic relationship study using matched molecular pair analysis

2020 ◽  
Vol 11 (11) ◽  
pp. 1285-1294
Author(s):  
Doris A. Schuetz ◽  
Lars Richter ◽  
Riccardo Martini ◽  
Gerhard F. Ecker
Keyword(s):  
Large Scale ◽  
Kinetic Relationship ◽  
Molecular Pair ◽  
Large Scale Study ◽  
Relationship Study ◽  
Pair Analysis

A large-scale study employing matched molecular pair (MMP) analysis to uncover the contribution of a compound's polarity to its association and dissociation rates.

Insights into the impact of N- and O-methylation on aqueous solubility and lipophilicity using matched molecular pair analysis

MedChemComm ◽  
2015 ◽  
Vol 6 (10) ◽  
pp. 1787-1797 ◽  
Author(s):  
T. J. Ritchie ◽  
S. J. F. Macdonald ◽  
S. D. Pickett
Keyword(s):  
Aqueous Solubility ◽  
Molecular Pair ◽  
The Impact ◽  
Pair Analysis ◽  
Structural Classes

The impact of N- and O-methylation on aqueous solubility and measured lipophilicity for several chemically diverse structural classes is described.

scholarly journals Mining Chromatographic Enantioseparation Data Using Matched Molecular Pair Analysis

Molecules ◽  
2016 ◽  
Vol 21 (10) ◽  
pp. 1297 ◽  
Author(s):  
Robert Sheridan ◽  
Patrick Piras ◽  
Edward Sherer ◽  
Christian Roussel ◽  
William Pirkle ◽  
...  
Keyword(s):  
Molecular Pair ◽  
Pair Analysis

scholarly journals Symptom-Disease Pair Analysis of Diagnostic Error (SPADE): a conceptual framework and methodological approach for unearthing misdiagnosis-related harms using big data

2018 ◽  
Vol 27 (7) ◽  
pp. 557-566 ◽  
Author(s):  
Ava L Liberman ◽  
David E Newman-Toker
Keyword(s):  
Public Health ◽  
Big Data ◽  
Conceptual Framework ◽  
Diagnostic Performance ◽  
Diagnostic Errors ◽  
Diagnostic Error ◽  
Administrative Claims ◽  
Similar Data ◽  
Disease Pair ◽  
Pair Analysis

BackgroundThe public health burden associated with diagnostic errors is likely enormous, with some estimates suggesting millions of individuals are harmed each year in the USA, and presumably many more worldwide. According to the US National Academy of Medicine, improving diagnosis in healthcare is now considered ‘a moral, professional, and public health imperative.’ Unfortunately, well-established, valid and readily available operational measures of diagnostic performance and misdiagnosis-related harms are lacking, hampering progress. Existing methods often rely on judging errors through labour-intensive human reviews of medical records that are constrained by poor clinical documentation, low reliability and hindsight bias.MethodsKey gaps in operational measurement might be filled via thoughtful statistical analysis of existing large clinical, billing, administrative claims or similar data sets. In this manuscript, we describe a method to quantify and monitor diagnostic errors using an approach we call ‘Symptom-Disease Pair Analysis of Diagnostic Error’ (SPADE).ResultsWe first offer a conceptual framework for establishing valid symptom-disease pairs illustrated using the well-known diagnostic error dyad of dizziness-stroke. We then describe analytical methods for both look-back (case–control) and look-forward (cohort) measures of diagnostic error and misdiagnosis-related harms using ‘big data’. After discussing the strengths and limitations of the SPADE approach by comparing it to other strategies for detecting diagnostic errors, we identify the sources of validity and reliability that undergird our approach.ConclusionSPADE-derived metrics could eventually be used for operational diagnostic performance dashboards and national benchmarking. This approach has the potential to transform diagnostic quality and safety across a broad range of clinical problems and settings.

scholarly journals Matched Peptides: Tuning Matched Molecular Pair Analysis for Biopharmaceutical Applications

2015 ◽  
Vol 55 (11) ◽  
pp. 2315-2323 ◽  
Author(s):  
Julian E. Fuchs ◽  
Bernd Wellenzohn ◽  
Nils Weskamp ◽  
Klaus R. Liedl
Keyword(s):  
Molecular Pair ◽  
Pair Analysis
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