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Matched Molecular Pairs as a Guide in the Optimization of Pharmaceutical Properties; a Study of Aqueous Solubility, Plasma Protein Binding and Oral Exposure

https://doi.org/10.1021/jm0605233
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inferred← citeshttps://doi.org/10.1002/9783527654307.ch13openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9783527654307.ch6openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/anie.201404761openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s12247-025-09940-3openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-0-12-374194-3.00023-8openalex-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/b978-0-12-409547-2.12448-5openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-0-12-814455-8.00003-7openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-0-12-816125-8.00013-4openalex-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/b978-0-323-85713-0.00029-3openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-0-323-89925-3.00019-8openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/bs.armc.2020.10.002openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.apsb.2025.08.015openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmc.2009.07.002openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmc.2009.12.036openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmc.2010.04.077openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmc.2011.03.035openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmc.2011.05.003openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmc.2011.08.036openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmc.2012.07.032openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmc.2020.115565openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmc.2021.116557openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmc.2022.116890openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmcl.2007.04.072openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmcl.2008.12.003openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmcl.2009.01.110openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmcl.2009.11.066openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmcl.2009.11.125openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmcl.2010.02.092openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmcl.2011.04.028openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmcl.2011.12.117openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmcl.2012.04.061openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmcl.2012.07.012openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmcl.2013.05.089openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmcl.2015.11.090openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmcl.2017.09.041openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.compbiomed.2024.108209openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.csbj.2016.12.003openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.csbj.2017.03.003openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.drudis.2010.06.004openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.drudis.2011.09.012openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.drudis.2011.11.007openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.drudis.2013.03.003openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.drudis.2015.03.008openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.patter.2023.100678openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.pharep.2017.09.001openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.tips.2019.06.004openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s0065-7743(07)42029-2openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s0065-7743(07)42031-0openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s0079-6468(10)49004-9openalex-snapshot
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inferred← citeshttps://doi.org/10.1017/cbo9780511730412.013openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.accounts.5c00268openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.chemrev.2c00797openalex-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.0c01143openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00274openalex-snapshot
Interpretation of Quantitative Structure–Activity Relationship Models: Past, Present, and Future
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00298openalex-snapshot
Coupling Matched Molecular Pairs with Machine Learning for Virtual Compound Optimization
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00335openalex-snapshot
Turbocharging Matched Molecular Pair Analysis: Optimizing the Identification and Analysis of Pairs
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00553openalex-snapshot
Expanding the Armory: Predicting and Tuning Covalent Warhead Reactivity
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00173openalex-snapshot
mmpdb: An Open-Source Matched Molecular Pair Platform for Large Multiproperty Data Sets
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00520openalex-snapshot
In-Silico Extraction of Design Ideas Using MMPA-by-QSAR and its Application on ADME Endpoints
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00631openalex-snapshot
Nonadditivity Analysis
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.0c01246openalex-snapshot
Optimization of the In Vivo Potency of Pyrazolopyrimidine MALT1 Protease Inhibitors by Reducing Metabolism and Increasing Potency in Whole Blood
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.1c01788openalex-snapshot
Back to the Medicinal Chemistry Future
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.2c01147openalex-snapshot
Hydrogen-Bond Donors in Drug Design
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.3c00851openalex-snapshot
Leveraging Ligand Affinity and Properties: Discovery of Novel Benzamide-Type Cereblon Binders for the Design of PROTACs
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.4c01822openalex-snapshot
Macrocyclization as a Strategy for Kinetic Solubility Improvement: A Comparative Analysis of Matched Molecular Pairs
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.4c03078openalex-snapshot
Tertiary Alcohol: Reaping the Benefits but Minimizing the Drawbacks of Hydroxy Groups in Drug Discovery
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5b01312openalex-snapshot
An Orally Bioavailable, Indole-3-glyoxylamide Based Series of Tubulin Polymerization Inhibitors Showing Tumor Growth Inhibition in a Mouse Xenograft Model of Head and Neck Cancer
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5c00037openalex-snapshot
Multiparameter Optimization of Broad-Spectrum Antibacterial Activity, ADMET Properties, and MAO-A/B Inhibition of Novel Biaryloxazolidinone-Hydrazone Derivatives: Identification of a Lead with In Vivo Efficacy against Linezolid-Resistant Staphylococcus aureus
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.6c01919openalex-snapshot
Sulfoximines as Secondary Sulfonamide Isosteres: Paradoxical Impact on Solubility and Plasma Protein Binding
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.7b00487openalex-snapshot
In Silico Absorption, Distribution, Metabolism, Excretion, and Pharmacokinetics (ADME-PK): Utility and Best Practices. An Industry Perspective from the International Consortium for Innovation through Quality in Pharmaceutical Development
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.7b00935openalex-snapshot
Learning Medicinal Chemistry Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) Rules from Cross-Company Matched Molecular Pairs Analysis (MMPA)
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.8b01263openalex-snapshot
Clearance in Drug Design
inferred← citeshttps://doi.org/10.1021/acs.joc.4c00352openalex-snapshot
H/D Exchange of Aromatic Sulfones via Base Promotion and Silver Catalysis
inferred← citeshttps://doi.org/10.1021/acsmedchemlett.4c00611openalex-snapshot
Macrocyclization: Enhancing Drug-like Properties of Discoidin Domain Receptor Kinase Inhibitors
inferred← citeshttps://doi.org/10.1021/acsomega.7b01194openalex-snapshot
A Diverse Benchmark Based on 3D Matched Molecular Pairs for Validating Scoring Functions
inferred← citeshttps://doi.org/10.1021/cc900090popenalex-snapshot
Solid-Phase Organic Synthesis of Difluoroalkyl Entities using a Novel Fluorinating Cleavage Strategy: Part 1. Linker Development: Scope and Limitations
inferred← citeshttps://doi.org/10.1021/ci100084sopenalex-snapshot
WizePairZ: A Novel Algorithm to Identify, Encode, and Exploit Matched Molecular Pairs with Unspecified Cores in Medicinal Chemistry
inferred← citeshttps://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
inferred← citeshttps://doi.org/10.1021/ci2000506openalex-snapshot
Quantitatively Interpreted Enhanced Inhibition of Cytochrome P450s by Heteroaromatic Rings Containing Nitrogen
inferred← citeshttps://doi.org/10.1021/ci300047kopenalex-snapshot
Exploring Uncharted Territories: Predicting Activity Cliffs in Structure–Activity Landscapes
inferred← citeshttps://doi.org/10.1021/ci400165aopenalex-snapshot
Compound Optimization through Data Set-Dependent Chemical Transformations
inferred← citeshttps://doi.org/10.1021/ci400201kopenalex-snapshot
3D Matched Pairs: Integrating Ligand- and Structure-Based Knowledge for Ligand Design and Receptor Annotation
inferred← citeshttps://doi.org/10.1021/ci400694qopenalex-snapshot
Fuzzy Matched Pairs: A Means To Determine the Pharmacophore Impact on Molecular Interaction
inferred← citeshttps://doi.org/10.1021/ci500282copenalex-snapshot
sc-PDB-Frag: A Database of Protein–Ligand Interaction Patterns for Bioisosteric Replacements
inferred← citeshttps://doi.org/10.1021/ci5005256openalex-snapshot
VAMMPIRE-LORD: A Web Server for Straightforward Lead Optimization Using Matched Molecular Pairs
inferred← citeshttps://doi.org/10.1021/ci8003418openalex-snapshot
Bioisosteric Similarity of Molecules Based on Structural Alignment and Observed Chemical Replacements in Drugs
inferred← citeshttps://doi.org/10.1021/ci800413mopenalex-snapshot
Knowledge-Based Approach to de Novo Design Using Reaction Vectors
inferred← citeshttps://doi.org/10.1021/ci900078hopenalex-snapshot
Use of Reduced Graphs To Encode Bioisosterism for Similarity-Based Virtual Screening
inferred← citeshttps://doi.org/10.1021/ci900450mopenalex-snapshot
Computationally Efficient Algorithm to Identify Matched Molecular Pairs (MMPs) in Large Data Sets
inferred← citeshttps://doi.org/10.1021/jm070838yopenalex-snapshot
Statistical Analysis of the Effects of Common Chemical Substituents on Ligand Potency
inferred← citeshttps://doi.org/10.1021/jm100164zopenalex-snapshot
Cheminformatic Tools for Medicinal Chemists
inferred← citeshttps://doi.org/10.1021/jm101356popenalex-snapshot
Improvement in Aqueous Solubility in Small Molecule Drug Discovery Programs by Disruption of Molecular Planarity and Symmetry
inferred← citeshttps://doi.org/10.1021/jm200338aopenalex-snapshot
Systematic Enumeration of Heteroaromatic Ring Systems as Reagents for Use in Medicinal Chemistry
inferred← citeshttps://doi.org/10.1021/jm200452dopenalex-snapshot
Matched Molecular Pairs as a Medicinal Chemistry Tool
inferred← citeshttps://doi.org/10.1021/jm2014875openalex-snapshot
Pyridone Methylsulfone Hydroxamate LpxC Inhibitors for the Treatment of Serious Gram-Negative Infections
inferred← citeshttps://doi.org/10.1021/jm300452popenalex-snapshot
Discovery of Selective LRRK2 Inhibitors Guided by Computational Analysis and Molecular Modeling
inferred← citeshttps://doi.org/10.1021/jm300684uopenalex-snapshot
Relating Molecular Properties and in Vitro Assay Results to in Vivo Drug Disposition and Toxicity Outcomes
inferred← citeshttps://doi.org/10.1021/jm3007257openalex-snapshot
(1R,2R)-N-(1-Cyanocyclopropyl)-2-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexanecarboxamide (AZD4996): A Potent and Highly Selective Cathepsin K Inhibitor for the Treatment of Osteoarthritis
inferred← citeshttps://doi.org/10.1021/jm301389hopenalex-snapshot
Potent, Selective, and Orally Bioavailable Inhibitors of the Mammalian Target of Rapamycin Kinase Domain Exhibiting Single Agent Antiproliferative Activity
inferred← citeshttps://doi.org/10.1021/jm400223yopenalex-snapshot
VAMMPIRE: A Matched Molecular Pairs Database for Structure-Based Drug Design and Optimization
inferred← citeshttps://doi.org/10.1021/jm400822zopenalex-snapshot
Structure- and Reactivity-Based Development of Covalent Inhibitors of the Activating and Gatekeeper Mutant Forms of the Epidermal Growth Factor Receptor (EGFR)
inferred← citeshttps://doi.org/10.1021/jm4008642openalex-snapshot
Evaluating the Differences in Cycloalkyl Ether Metabolism Using the Design Parameter “Lipophilic Metabolism Efficiency” (LipMetE) and a Matched Molecular Pairs Analysis
inferred← citeshttps://doi.org/10.1021/jm401219yopenalex-snapshot
Molecular Basis for the Long Duration of Action and Kinetic Selectivity of Tiotropium for the Muscarinic M3 Receptor
inferred← citeshttps://doi.org/10.1021/jm500022qopenalex-snapshot
Using Matched Molecular Series as a Predictive Tool To Optimize Biological Activity
inferred← citeshttps://doi.org/10.1021/jm500317aopenalex-snapshot
Matched Molecular Pair Analysis: Significance and the Impact of Experimental Uncertainty
inferred← citeshttps://doi.org/10.1021/jm5013352openalex-snapshot
Discovery of (2S)-8-[(3R)-3-Methylmorpholin-4-yl]-1-(3-methyl-2-oxobutyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido[1,2-a]pyrimidin-6-one: A Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors
inferred← citeshttps://doi.org/10.1021/jm501894topenalex-snapshot
Understanding Our Love Affair with p -Chlorophenyl: Present Day Implications from Historical Biases of Reagent Selection
inferred← citeshttps://doi.org/10.1021/jm900002xopenalex-snapshot
Side Chain Flexibilities in the Human Ether-a-go-go Related Gene Potassium Channel (hERG) Together with Matched-Pair Binding Studies Suggest a New Binding Mode for Channel Blockers
inferred← citeshttps://doi.org/10.1021/jm9000709openalex-snapshot
Discovery of Highly Potent and Selective Biphenylacylsulfonamide-Based β3-Adrenergic Receptor Agonists and Evaluation of Physical Properties as Potential Overactive Bladder Therapies: Part 5
inferred← citeshttps://doi.org/10.1021/ml300012ropenalex-snapshot
Targeted Kinase Selectivity from Kinase Profiling Data
inferred← citeshttps://doi.org/10.1021/ml3003082openalex-snapshot
Discovery of O-Alkylamino-Tethered Niclosamide Derivatives as Potent and Orally Bioavailable Anticancer Agents
inferred← citeshttps://doi.org/10.1038/nrd3287openalex-snapshot
The effect of plasma protein binding on in vivo efficacy: misconceptions in drug discovery
inferred← citeshttps://doi.org/10.1038/nrd4128openalex-snapshot
Chemical predictive modelling to improve compound quality
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