Research graph
References from Matched Molecular Pair Analysis in Short: Algorithms, Applications and Limitations. Local targets link to admitted publications; unresolved targets remain external evidence.
Utilization of operational schemes for analog synthesis in drug design
10.1021/jm00280a002 · 1972 · External reference
Interdependence between physical parameters and selection of substituent groups for correlation studies
10.1021/jm00290a004 · 1971 · External reference
P-σ-π analysis. A method for the correlation of biological activity and chemical structure
10.1021/ja01062a035 · 1964 · External reference
Free Wilson analysis. Theory, applications and its relationship to Hansch analysis
10.1002/qsar.19880070303 · 1988 · External reference
Unresolved reference
2004 · External reference
Drug guru: a computer software program for drug design using medicinal chemistry rules
10.1016/j.bmc.2006.06.024 · 2006 · External reference
Structural pairwise comparisons of HLM stability of phenyl derivatives: introduction of the Pfizer metabolism index (PMI) and metabolism-lipophilicity efficiency (MLE)
10.1007/s10822-008-9242-3 · 2009 · External reference
WizePairZ: a novel algorithm to identify, encode, and exploit matched molecular pairs with unspecified cores in medicinal chemistry
10.1021/ci100084s · 2010 · External reference
10.1021/ci0100806
10.1021/ci0100806 · External reference
VAMMPIRE: a matched molecular pairs database for structure-based drug design and optimization
10.1021/jm400223y · 2013 · External reference
Computationally efficient algorithm to identify matched molecular pairs (MMPs) in large data sets
10.1021/ci900450m · 2010 · External reference
Advances in computational medicinal chemistry: matched molecular pair analysis
10.1002/ddr.21045 · 2012 · External reference
Using matched molecular series as a predictive tool to optimize biological activity
10.1021/jm500022q · 2014 · External reference
Local structural changes, global data views: graphical substructure–activity relationship trailing
10.1021/jm200026b · 2011 · External reference
10.1021/acs.jcim.5b00476
10.1021/acs.jcim.5b00476 · External reference
Structure–activity landscape index: identifying and quantifying activity cliffs
10.1021/ci7004093 · 2008 · External reference
Structure-based predictions of activity cliffs
10.1021/ci500742b · 2015 · External reference
On outliers and activity cliffs—why QSAR often disappoints
10.1021/ci060117s · 2006 · External reference
Prediction of activity cliffs using condensed graphs of reaction representations, descriptor recombination, support vector machine classification, and support vector regression
10.1021/acs.jcim.6b00359 · 2016 · External reference
10.1021/ci800326z
10.1021/ci800326z · External reference
10.1021/acs.jcim.5b00018
10.1021/acs.jcim.5b00018 · External reference
10.1016/s0169-409x(96)00423-1
10.1016/s0169-409x(96)00423-1 · External reference
10.1016/j.drudis.2011.10.005
10.1016/j.drudis.2011.10.005 · External reference
Complementarity between public and commercial databases: new opportunities in medicinal chemistry informatics
10.2174/156802607782194761 · 2007 · External reference
Extraction of tacit knowledge from large ADME data sets via pairwise analysis
10.1016/j.bmc.2011.05.003 · 2011 · External reference
ADMET rules of thumb II: a comparison of the effects of common substituents on a range of ADMET parameters
10.1016/j.bmc.2009.07.002 · 2009 · External reference
Chemical substitutions that introduce activity cliffs across different compound classes and biological targets
10.1021/ci1001845 · 2010 · External reference
Molecular transformations as a way of finding and exploiting consistent local QSAR
10.1021/ci0503208 · 2006 · External reference
Matched molecular pairs as a guide in the optimization of pharmaceutical properties; a study of aqueous solubility, plasma protein binding and oral exposure
10.1021/jm0605233 · 2006 · External reference
A database of historically-observed chemical replacements
10.1021/ci600395u · 2007 · External reference
10.1002/anie.201303207
10.1002/anie.201303207 · External reference
Oxadiazoles in medicinal chemistry
10.1021/jm2013248 · 2012 · External reference
Statistical analysis of the effects of common chemical substituents on ligand potency
10.1021/jm070838y · 2008 · External reference
A statistical analysis of in vitro human microsomal metabolic stability of small phenyl group substituents, leading to improved design sets for parallel SAR exploration of a chemical series
10.1016/j.bmc.2010.04.077 · 2010 · External reference
Successful identification of key chemical structure modifications that lead to improved ADME profiles
10.1007/s10822-010-9361-5 · 2010 · External reference
Insights into the impact of N-and O-methylation on aqueous solubility and lipophilicity using matched molecular pair analysis
10.1039/c5md00309a · 2015 · External reference
Methyl effects on protein–ligand binding
10.1021/jm3003697 · 2012 · External reference
Matched molecular pairs as a medicinal chemistry tool
10.1021/jm200452d · 2011 · External reference
10.1021/jm500317a
10.1021/jm500317a · External reference
The experimental uncertainty of heterogeneous public K i data
10.1021/jm300131x · 2012 · External reference
Matched molecular pair analysis in drug discovery
10.1016/j.drudis.2013.03.003 · 2013 · External reference
Lead optimization using matched molecular pairs: inclusion of contextual information for enhanced prediction of HERG inhibition, solubility, and lipophilicity
10.1021/ci100258p · 2010 · External reference
MMP-cliffs: systematic identification of activity cliffs on the basis of matched molecular pairs
10.1021/ci3001138 · 2012 · External reference
A comprehensive company database analysis of biological assay variability
10.1016/j.drudis.2016.03.015 · 2016 · External reference
SAR matrices: automated extraction of information-rich SAR tables from large compound data sets
10.1021/ci300206e · 2012 · External reference
Exploring uncharted territories: predicting activity cliffs in structure–activity landscapes
10.1021/ci300047k · 2012 · External reference
Rationalizing lead optimization by associating quantitative relevance with molecular structure modification
10.1021/ci9000426 · 2009 · External reference
Heterocyclic replacements for benzene: maximising ADME benefits by considering individual ring isomers
10.1016/j.ejmech.2016.10.029 · 2016 · External reference
VAMMPIRE-LORD: a web server for straightforward lead optimization using matched molecular pairs
10.1021/ci5005256 · 2015 · External reference
Matched molecular pairs derived by retrosynthetic fragmentation
10.1039/c3md00259d · 2014 · External reference
Composition and topology of activity cliff clusters formed by bioactive compounds
10.1021/ci400728r · 2014 · External reference
Classification of matching molecular series on the basis of SAR phenotypes and structural relationships
10.1039/c5md00566c · 2016 · External reference
10.1021/jm051201m
10.1021/jm051201m · External reference
