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 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

Advances in Computational Medicinal Chemistry: Matched Molecular Pair Analysis

2012 ◽  
Vol 73 (8) ◽  
pp. 518-527 ◽  
Author(s):  
Anne Mai Wassermann ◽  
Dilyana Dimova ◽  
Preeti Iyer ◽  
Jürgen Bajorath
Keyword(s):  
Medicinal Chemistry ◽  
Molecular Pair ◽  
Pair Analysis

scholarly journals Investigating 3,3-Diaryloxetanes as Potential Bioisosteres Through Matched Molecular Pair Analysis

2021 ◽  
Author(s):  
Maryne Dubois ◽  
Rosemary Croft ◽  
Yujie Ding ◽  
Chulho Choi ◽  
Dafydd Owen ◽  
...  
Keyword(s):  
Molecular Weight ◽  
Medicinal Chemistry ◽  
Low Molecular Weight ◽  
Carbonyl Groups ◽  
Molecular Pair ◽  
Pair Analysis

Oxetanes have received increasing interest in medicinal chemistry as attractive polar and low molecular weight motifs. The application of oxetanes as replacements for methylene, methyl, gem-dimethyl and carbonyl groups has...

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 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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