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Using Matched Molecular Series as a Predictive Tool To Optimize Biological Activity

https://doi.org/10.1021/jm500022q
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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

inferredcites →https://doi.org/10.1002/3527603743.ch11openalex-snapshot
Structure Modification in Chemical Databases
inferredcites →https://doi.org/10.1002/wcms.1148openalex-snapshot
In silico applications of bioisosterism in contemporary medicinal chemistry practice
inferredcites →https://doi.org/10.1007/s10822-013-9671-5openalex-snapshot
Systematic mining of analog series with related core structures in multi-target activity space
inferredcites →https://doi.org/10.1016/j.bmc.2009.07.002openalex-snapshot
ADMET rules of thumb II: A comparison of the effects of common substituents on a range of ADMET parameters
inferredcites →https://doi.org/10.1016/j.drudis.2011.01.006openalex-snapshot
Exploiting personalized information for reagent selection in drug design
inferredcites →https://doi.org/10.1016/j.drudis.2013.03.003openalex-snapshot
Matched Molecular Pair Analysis in drug discovery
inferredcites →https://doi.org/10.1021/ci100084sopenalex-snapshot
WizePairZ: A Novel Algorithm to Identify, Encode, and Exploit Matched Molecular Pairs with Unspecified Cores in Medicinal Chemistry
inferredcites →https://doi.org/10.1021/ci100258popenalex-snapshot
Lead Optimization Using Matched Molecular Pairs: Inclusion of Contextual Information for Enhanced Prediction of hERG Inhibition, Solubility, and Lipophilicity
inferredcites →https://doi.org/10.1021/ci200254kopenalex-snapshot
A Data Mining Method To Facilitate SAR Transfer
inferredcites →https://doi.org/10.1021/ci300071yopenalex-snapshot
Graph Mining for SAR Transfer Series
inferredcites →https://doi.org/10.1021/ci300481dopenalex-snapshot
Systematic Assessment of Compound Series with SAR Transfer Potential
inferredcites →https://doi.org/10.1021/ci400201kopenalex-snapshot
3D Matched Pairs: Integrating Ligand- and Structure-Based Knowledge for Ligand Design and Receptor Annotation
inferredcites →https://doi.org/10.1021/ci400265bopenalex-snapshot
SAR Transfer across Different Targets
inferredcites →https://doi.org/10.1021/ci900450mopenalex-snapshot
Computationally Efficient Algorithm to Identify Matched Molecular Pairs (MMPs) in Large Data Sets
inferredcites →https://doi.org/10.1021/ci990307lopenalex-snapshot
Prediction of Physicochemical Parameters by Atomic Contributions
inferredcites →https://doi.org/10.1021/jm00214a001openalex-snapshot
A manual method for applying the Hansch approach to drug design
inferredcites →https://doi.org/10.1021/jm00280a002openalex-snapshot
Utilization of operational schemes for analog synthesis in drug design
inferredcites →https://doi.org/10.1021/jm010117dopenalex-snapshot
Oxindole-Based Inhibitors of Cyclin-Dependent Kinase 2 (CDK2): Design, Synthesis, Enzymatic Activities, and X-ray Crystallographic Analysis
inferredcites →https://doi.org/10.1021/jm0101343openalex-snapshot
Three-Dimensional Quantitative Structure−Activity Relationships of Cyclo-oxygenase-2 (COX-2) Inhibitors: A Comparative Molecular Field Analysis
inferredcites →https://doi.org/10.1021/jm0204183openalex-snapshot
Discovery of 5-[5-Fluoro-2-oxo-1,2- dihydroindol-(3 Z )-ylidenemethyl]-2,4- dimethyl-1 H -pyrrole-3-carboxylic Acid (2-Diethylaminoethyl)amide, a Novel Tyrosine Kinase Inhibitor Targeting Vascular Endothelial and Platelet-Derived Growth Factor Receptor Tyrosine Kinase
inferredcites →https://doi.org/10.1021/jm0401311openalex-snapshot
Monoamine Transporter Binding, Locomotor Activity, and Drug Discrimination Properties of 3-(4-Substituted-phenyl)tropane-2-carboxylic Acid Methyl Ester Isomers
inferredcites →https://doi.org/10.1021/jm0605233openalex-snapshot
Matched Molecular Pairs as a Guide in the Optimization of Pharmaceutical Properties; a Study of Aqueous Solubility, Plasma Protein Binding and Oral Exposure
inferredcites →https://doi.org/10.1021/jm070838yopenalex-snapshot
Statistical Analysis of the Effects of Common Chemical Substituents on Ligand Potency
inferredcites →https://doi.org/10.1021/jm200026bopenalex-snapshot
Local Structural Changes, Global Data Views: Graphical Substructure−Activity Relationship Trailing
inferredcites →https://doi.org/10.1021/jm200452dopenalex-snapshot
Matched Molecular Pairs as a Medicinal Chemistry Tool
inferredcites →https://doi.org/10.1021/jm3003697openalex-snapshot
Methyl Effects on Protein–Ligand Binding
inferredcites →https://doi.org/10.1021/jm400223yopenalex-snapshot
VAMMPIRE: A Matched Molecular Pairs Database for Structure-Based Drug Design and Optimization
inferredcites →https://doi.org/10.1039/c1md00213aopenalex-snapshot
SAR mining and its application to the design of TRPA1 antagonists
inferredcites →https://doi.org/10.1039/c2md00281gopenalex-snapshot
Mechanism-based bipartite matching molecular series graphs to identify structural modifications of receptor ligands that lead to mechanism hopping
inferredcites →https://doi.org/10.1093/nar/gkr777openalex-snapshot
ChEMBL: a large-scale bioactivity database for drug discovery
inferredcites →https://doi.org/10.4155/fmc.10.293openalex-snapshot
Large-Scale Exploration of Bioisosteric Replacements on the Basis of Matched Molecular Pairs

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inferred← citeshttps://doi.org/10.1002/0471266949.bmc319openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9781118819586.ch10openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9783527840748.ch17openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/ange.202510533openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/anie.202510533openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cmdc.202300036openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-1-4939-7465-8_20openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s10822-019-00234-8openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s10822-025-00729-7openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s11030-026-11591-6openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s11172-020-2842-3openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12347-9openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-0-12-820045-2.00007-6openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-0-12-822249-2.00002-5openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.cej.2025.159697openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.compbiomed.2025.110169openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.comtox.2025.100353openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.csbj.2016.12.003openalex-snapshot
Matched Molecular Pair Analysis in Short: Algorithms, Applications and Limitations
inferred← citeshttps://doi.org/10.1016/j.drudis.2015.03.008openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.drudis.2016.02.017openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.drudis.2018.03.011openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.drudis.2019.02.004openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.ejmech.2014.09.087openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00269openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00290openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00583openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00290openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.3c00160openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.4c02121openalex-snapshot
BB-SAR: An Application for Data-driven Analysis and Rational Design of Medicinal Chemistry Series
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00476openalex-snapshot
Matched Peptides: Tuning Matched Molecular Pair Analysis for Biopharmaceutical Applications
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00371openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00709openalex-snapshot
Matched Molecular Series: Measuring SAR Similarity
inferred← citeshttps://doi.org/10.1021/acs.jcim.6c01010openalex-snapshot
QSAR in the Browser: An Interactive Cheminformatics Web Application
inferred← citeshttps://doi.org/10.1021/acs.jcim.6c01234openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00195openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00298openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00335openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jmedchem.2c00441openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jmedchem.2c01787openalex-snapshot
Matched Molecular Pair Analysis in Drug Discovery: Methods and Recent Applications
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.3c01714openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jmedchem.4c01325openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jmedchem.4c03078openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5b01674openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5c03071openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jmedchem.7b00487openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jmedchem.7b00935openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acschembio.6b00029openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acsmedchemlett.1c00662openalex-snapshot
Contemporary Computational Applications and Tools in Drug Discovery
inferred← citeshttps://doi.org/10.1021/acsmedchemlett.2c00312openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ci5005256openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/jm501894topenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/9781788018982-00094openalex-snapshot
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inferred← citeshttps://doi.org/10.1039/c5md00566copenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/c7md00465fopenalex-snapshot
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inferred← citeshttps://doi.org/10.1080/17460441.2021.1909567openalex-snapshot
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inferred← citeshttps://doi.org/10.1093/bib/bbaa374openalex-snapshot
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inferred← citeshttps://doi.org/10.1186/s13321-020-0412-1openalex-snapshot
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inferred← citeshttps://doi.org/10.1273/cbij.17.1openalex-snapshot
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inferred← citeshttps://doi.org/10.2174/1381612826666200427111309openalex-snapshot
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inferred← citeshttps://doi.org/10.2174/1386207325666211207153943openalex-snapshot
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inferred← citeshttps://doi.org/10.2751/jcac.16.15openalex-snapshot
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inferred← citeshttps://doi.org/10.4155/fmc-2016-0203openalex-snapshot
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