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Quantitative Structure–Activity Relationship Models of Chemical Transformations from Matched Pairs Analyses

https://doi.org/10.1021/ci500012n
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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/cmdc.201100179openalex-snapshot
From Activity Cliffs to Target‐Specific Scoring Models and Pharmacophore Hypotheses
inferredcites →https://doi.org/10.1002/ddr.21045openalex-snapshot
Advances in Computational Medicinal Chemistry: Matched Molecular Pair Analysis
inferredcites →https://doi.org/10.1002/minf.201200020openalex-snapshot
Prospective Prediction of Antitarget Activity by Matched Molecular Pairs Analysis
inferredcites →https://doi.org/10.1016/j.bmc.2011.11.063openalex-snapshot
An integrated computational workflow for efficient and quantitative modeling of renin inhibitors
inferredcites →https://doi.org/10.1021/c160017a018openalex-snapshot
The Generation of a Unique Machine Description for Chemical Structures-A Technique Developed at Chemical Abstracts Service.
inferredcites →https://doi.org/10.1021/ci0503208openalex-snapshot
Molecular Transformations as a Way of Finding and Exploiting Consistent Local QSAR
inferredcites →https://doi.org/10.1021/ci100050topenalex-snapshot
Extended-Connectivity Fingerprints
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/ci300004nopenalex-snapshot
Three Useful Dimensions for Domain Applicability in QSAR Models Using Random Forest
inferredcites →https://doi.org/10.1021/ci300033eopenalex-snapshot
Exploration of 3D Activity Cliffs on the Basis of Compound Binding Modes and Comparison of 2D and 3D Cliffs
inferredcites →https://doi.org/10.1021/ci300047kopenalex-snapshot
Exploring Uncharted Territories: Predicting Activity Cliffs in Structure–Activity Landscapes
inferredcites →https://doi.org/10.1021/ci300306aopenalex-snapshot
Prediction of Activity Cliffs Using Support Vector Machines
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/ci7004093openalex-snapshot
Structure−Activity Landscape Index: Identifying and Quantifying Activity Cliffs
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/ci960169popenalex-snapshot
A New Atom-Additive Method for Calculating Partition Coefficients
inferredcites →https://doi.org/10.1021/jm200592fopenalex-snapshot
Structure-Guided Lead Optimization of Triazolopyrimidine-Ring Substituents Identifies PotentPlasmodium falciparumDihydroorotate Dehydrogenase Inhibitors with Clinical Candidate Potential
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/10.1023/a:1010933404324openalex-snapshot
Random Forests
inferredcites →https://doi.org/10.1093/nar/gks1059openalex-snapshot
SwissBioisostere: a database of molecular replacements for ligand design
inferredcites →https://doi.org/10.1124/dmd.108.020479openalex-snapshot
Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 670 Drug Compounds
inferredcites →https://doi.org/10.1517/17460441.2012.679616openalex-snapshot
Modeling of activity landscapes for drug discovery

What points at this work

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

inferred← citeshttps://doi.org/10.1007/978-3-032-22193-3_34openalex-snapshot
GraphBioisostere: General Bioisostere Prediction Model with Deep Graph Neural Network
inferred← citeshttps://doi.org/10.1007/s11227-026-08232-yopenalex-snapshot
GraphBioisostere: general bioisostere prediction model with deep graph neural network
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12347-9openalex-snapshot
Matched Molecular Pair Analysis
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00359openalex-snapshot
Prediction of Activity Cliffs Using Condensed Graphs of Reaction Representations, Descriptor Recombination, Support Vector Machine Classification, and Support Vector Regression
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.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.jmedchem.2c01787openalex-snapshot
Matched Molecular Pair Analysis in Drug Discovery: Methods and Recent Applications
inferred← citeshttps://doi.org/10.1021/ci5003944openalex-snapshot
Prediction of Compound Potency Changes in Matched Molecular Pairs Using Support Vector Regression
inferred← citeshttps://doi.org/10.1039/9781782623731-00120openalex-snapshot
Chemical Similarity, Shape Matching and QSAR
inferred← citeshttps://doi.org/10.1093/bib/bbag548openalex-snapshot
MMP2Mol: a matched molecular pairs-based framework for ligand-based de novo drug design
inferred← citeshttps://doi.org/10.1177/0165551520920794openalex-snapshot
Topic extraction to provide an overview of research activities: The case of the high-temperature superconductor and simulation and modelling
inferred← citeshttps://doi.org/10.1186/s13321-020-00426-7openalex-snapshot
Predicting liver cytosol stability of small molecules
inferred← citeshttps://doi.org/10.1186/s13321-023-00708-wopenalex-snapshot
Exploring QSAR models for activity-cliff prediction
inferred← citeshttps://doi.org/10.6084/m9.figshare.12096579openalex-snapshot
Additional file 1 of Predicting liver cytosol stability of small molecules
inferred← citeshttps://doi.org/10.6084/m9.figshare.12096585openalex-snapshot
Additional file 2 of Predicting liver cytosol stability of small molecules
inferred← citeshttps://doi.org/10.6084/m9.figshare.12096588openalex-snapshot
Additional file 3 of Predicting liver cytosol stability of small molecules
inferred← citeshttps://doi.org/10.70675/2b63c353z8184z4bbbzbfbcz9ce124edd263openalex-snapshot
New methods of multiscale chemical space analysis : visualization of structure-activity relationships and structural pattern extraction
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