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Fuzzy Matched Pairs: A Means To Determine the Pharmacophore Impact on Molecular Interaction

https://doi.org/10.1021/ci400694q
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What this work says

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

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“Scaffold-Hopping” by Topological Pharmacophore Search: A Contribution to Virtual Screening
inferredcites →https://doi.org/10.1002/ddr.21045openalex-snapshot
Advances in Computational Medicinal Chemistry: Matched Molecular Pair Analysis
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An Introduction to the Bootstrap
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The expanding role of quantitative structure-activity relationships (QSAR) in toxicology
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ADMET rules of thumb II: A comparison of the effects of common substituents on a range of ADMET parameters
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Can we estimate the accuracy of ADME–Tox predictions?
inferredcites →https://doi.org/10.1016/j.drudis.2010.11.014openalex-snapshot
The impact of aromatic ring count on compound developability: further insights by examining carbo- and hetero-aromatic and -aliphatic ring types
inferredcites →https://doi.org/10.1016/j.drudis.2013.03.003openalex-snapshot
Matched Molecular Pair Analysis in drug discovery
inferredcites →https://doi.org/10.1016/s0169-409x(02)00009-1openalex-snapshot
Pharmacophore modeling of cytochromes P450
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/ci200311wopenalex-snapshot
Predictive Models for Cytochrome P450 Isozymes Based on Quantitative High Throughput Screening Data
inferredcites →https://doi.org/10.1021/ci3001138openalex-snapshot
MMP-Cliffs: Systematic Identification of Activity Cliffs on the Basis of Matched Molecular Pairs
inferredcites →https://doi.org/10.1021/ci300253zopenalex-snapshot
3D-QSAR Based on Quantum-Chemical Molecular Fields: Toward an Improved Description of Halogen Interactions
inferredcites →https://doi.org/10.1021/ci300481dopenalex-snapshot
Systematic Assessment of Compound Series with SAR Transfer Potential
inferredcites →https://doi.org/10.1021/ci600395uopenalex-snapshot
A Database of Historically-Observed Chemical Replacements
inferredcites →https://doi.org/10.1021/ci600493xopenalex-snapshot
Exhaustive QSPR Studies of a Large Diverse Set of Ionic Liquids: How Accurately Can We Predict Melting Points?
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/cr950066qopenalex-snapshot
Bioisosterism: A Rational Approach in Drug Design
inferredcites →https://doi.org/10.1021/cr950202ropenalex-snapshot
Quantum-Chemical Descriptors in QSAR/QSPR Studies
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/jm200452dopenalex-snapshot
Matched Molecular Pairs as a Medicinal Chemistry Tool
inferredcites →https://doi.org/10.1038/nbt.1581openalex-snapshot
Comprehensive characterization of cytochrome P450 isozyme selectivity across chemical libraries
inferredcites →https://doi.org/10.1038/nrd3139openalex-snapshot
Virtual screening: an endless staircase?
inferredcites →https://doi.org/10.1093/nar/gkr777openalex-snapshot
ChEMBL: a large-scale bioactivity database for drug discovery
inferredcites →https://doi.org/10.1093/nar/gks1059openalex-snapshot
SwissBioisostere: a database of molecular replacements for ligand design
inferredcites →https://doi.org/10.1371/journal.pone.0017986openalex-snapshot
Inhibitors of Helicobacter pylori Protease HtrA Found by ‘Virtual Ligand’ Screening Combat Bacterial Invasion of Epithelia
inferredcites →https://doi.org/10.4155/fmc.10.293openalex-snapshot
Large-Scale Exploration of Bioisosteric Replacements on the Basis of Matched Molecular Pairs

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

inferred← citeshttps://doi.org/10.1002/minf.201600063openalex-snapshot
Guided Iterative Substructure Search (GI-SSS) - A New Trick for an Old Dog
inferred← citeshttps://doi.org/10.1007/s10822-015-9871-2openalex-snapshot
The impact of data integrity on decision making in early lead discovery
inferred← citeshttps://doi.org/10.1007/s10822-016-9975-3openalex-snapshot
Computer-aided drug design at Boehringer Ingelheim
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12347-9openalex-snapshot
Matched Molecular Pair Analysis
inferred← citeshttps://doi.org/10.1016/j.drudis.2018.03.011openalex-snapshot
Can we accelerate medicinal chemistry by augmenting the chemist with Big Data and artificial intelligence?
inferred← citeshttps://doi.org/10.1016/j.ejmech.2023.116049openalex-snapshot
Camptothecin structure simplification elaborated new imidazo[2,1-b]quinazoline derivative as a human topoisomerase I inhibitor with efficacy against bone cancer cells and colon adenocarcinoma
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.8b00757openalex-snapshot
Conservation and Relevance of Pharmacophore Point Types
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/ci500245dopenalex-snapshot
OOMMPPAA: A Tool To Aid Directed Synthesis by the Combined Analysis of Activity and Structural Data
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/10.1039/d4md01012dopenalex-snapshot
A context-based matched molecular pair analysis identifies structural transformations that reduce CYP1A2 inhibition
inferred← citeshttps://doi.org/10.3390/molecules26175291openalex-snapshot
Automatic Identification of Analogue Series from Large Compound Data Sets: Methods and Applications
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