Matched Molecular Pair Analysis of Small Molecule Microarray Data Identifies Promiscuity Cliffs and Reveals Molecular Origins of Extreme Compound Promiscuity

2012 ◽  
Vol 55 (22) ◽  
pp. 10220-10228 ◽  
Author(s):  
Dilyana Dimova ◽  
Ye Hu ◽  
Jürgen Bajorath
Keyword(s):  
Small Molecule ◽  
Microarray Data ◽  
Molecular Pair ◽  
Compound Promiscuity ◽  
Pair Analysis ◽  
Promiscuity Cliffs

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

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 High-resolution view of compound promiscuity

F1000Research ◽  
2013 ◽  
Vol 2 ◽  
pp. 144 ◽  
Author(s):  
Ye Hu ◽  
Jürgen Bajorath
Keyword(s):  
Drug Discovery ◽  
High Resolution ◽  
Small Molecule ◽  
Therapeutic Efficacy ◽  
Molecular Basis ◽  
Activity Data ◽  
Biological Targets ◽  
Research Activities ◽  
Compound Promiscuity ◽  
Detailed Picture

Compound promiscuity is defined as the ability of a small molecule to specifically interact with multiple biological targets. So-defined promiscuity is relevant for drug discovery because it provides the molecular basis of polypharmacology, which is increasingly implicated in the therapeutic efficacy of drugs. Recent studies have analyzed different aspects of compound promiscuity on the basis of currently available activity data. In this commentary, we present take-home messages from these studies augmented with new results to generate a detailed picture of compound promiscuity that might serve as a reference for further discussions and research activities.

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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