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Capturing Structure−Activity Relationships from Chemogenomic Spaces

https://doi.org/10.1021/ci100270x
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What this work says

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

inferredcites →https://doi.org/10.1002/3527603743openalex-snapshot
Chemoinformatics in Drug Discovery
inferredcites →https://doi.org/10.1002/cmdc.200700026openalex-snapshot
Analysis of Pharmacology Data and the Prediction of Adverse Drug Reactions and Off‐Target Effects from Chemical Structure
inferredcites →https://doi.org/10.1002/prot.20512openalex-snapshot
Binding MOAD (Mother Of All Databases)
inferredcites →https://doi.org/10.1007/s10822-004-4060-8openalex-snapshot
An automated PLS search for biologically relevant QSAR descriptors
inferredcites →https://doi.org/10.1007/s10822-008-9195-6openalex-snapshot
Quantitative Series Enrichment Analysis (QSEA): a novel procedure for 3D-QSAR analysis
inferredcites →https://doi.org/10.1016/j.bmcl.2005.03.080openalex-snapshot
A discriminant model constructed by the support vector machine method for HERG potassium channel inhibitors
inferredcites →https://doi.org/10.1016/j.ddtec.2006.12.008openalex-snapshot
In silico target fishing: Predicting biological targets from chemical structure
inferredcites →https://doi.org/10.1016/j.febslet.2008.02.024openalex-snapshot
Large‐scale prediction of drug–target relationships
inferredcites →https://doi.org/10.1016/j.sbi.2006.01.013openalex-snapshot
Can we rationally design promiscuous drugs?
inferredcites →https://doi.org/10.1016/s1093-3263(01)00146-2openalex-snapshot
dbtop: Topomer similarity searching of conventional structure databases
inferredcites →https://doi.org/10.1016/s1359-6446(04)03316-1openalex-snapshot
Target-based drug discovery: is something wrong?
inferredcites →https://doi.org/10.1016/s1359-6446(05)03415-xopenalex-snapshot
Finding the target after screening the phenotype
inferredcites →https://doi.org/10.1021/ci000305xopenalex-snapshot
Mini-fingerprints Detect Similar Activity of Receptor Ligands Previously Recognized Only by Three-Dimensional Pharmacophore-Based Methods
inferredcites →https://doi.org/10.1021/ci034231bopenalex-snapshot
Comparison of Fingerprint-Based Methods for Virtual Screening Using Multiple Bioactive Reference Structures
inferredcites →https://doi.org/10.1021/ci049782wopenalex-snapshot
Similarity to Molecules in the Training Set Is a Good Discriminator for Prediction Accuracy in QSAR
inferredcites →https://doi.org/10.1021/ci049961dopenalex-snapshot
Topomers: A Validated Protocol for Their Self-Consistent Generation
inferredcites →https://doi.org/10.1021/ci0504723openalex-snapshot
Multifingerprint Based Similarity Searches for Targeted Class Compound Selection
inferredcites →https://doi.org/10.1021/ci700193uopenalex-snapshot
Data Mining a Small Molecule Drug Screening Representative Subset from NIH PubChem
inferredcites →https://doi.org/10.1021/ci8000887openalex-snapshot
Toward an Improved Clustering of Large Data Sets Using Maximum Common Substructures and Topological Fingerprints
inferredcites →https://doi.org/10.1021/ci900074topenalex-snapshot
Novel Application of 2D and 3D-Similarity Searches To Identify Substrates among Cytochrome P450 2C9, 2D6, and 3A4
inferredcites →https://doi.org/10.1021/jm020155copenalex-snapshot
Do Structurally Similar Molecules Have Similar Biological Activity?
inferredcites →https://doi.org/10.1021/jm020194oopenalex-snapshot
Topomer CoMFA: A Design Methodology for Rapid Lead Optimization
inferredcites →https://doi.org/10.1021/jm051139topenalex-snapshot
Robust Ligand-Based Modeling of the Biological Targets of Known Drugs
inferredcites →https://doi.org/10.1021/jm060902wopenalex-snapshot
Bridging Chemical and Biological Space: “Target Fishing” Using 2D and 3D Molecular Descriptors
inferredcites →https://doi.org/10.1021/jm900818sopenalex-snapshot
Molecular Shape and Medicinal Chemistry: A Perspective
inferredcites →https://doi.org/10.1021/jm960290nopenalex-snapshot
Neighborhood Behavior: A Useful Concept for Validation of “Molecular Diversity” Descriptors
inferredcites →https://doi.org/10.1021/jm960352+openalex-snapshot
Selecting Optimally Diverse Compounds from Structure Databases: A Validation Study of Two-Dimensional and Three-Dimensional Molecular Descriptors
inferredcites →https://doi.org/10.1038/nature08356openalex-snapshot
Tankyrase inhibition stabilizes axin and antagonizes Wnt signalling
inferredcites →https://doi.org/10.1038/nature08506openalex-snapshot
Predicting new molecular targets for known drugs
inferredcites →https://doi.org/10.1038/nbt1228openalex-snapshot
Global mapping of pharmacological space
inferredcites →https://doi.org/10.1038/nchembio.118openalex-snapshot
Network pharmacology: the next paradigm in drug discovery
inferredcites →https://doi.org/10.1038/nchembio.354openalex-snapshot
Compound bioactivities go public
inferredcites →https://doi.org/10.1038/nchembio0807-447openalex-snapshot
Systems chemical biology
inferredcites →https://doi.org/10.1038/nchembio1108-635openalex-snapshot
Chemical biology and the limits of reductionism
inferredcites →https://doi.org/10.1038/nrd2410openalex-snapshot
Target deconvolution strategies in drug discovery
inferredcites →https://doi.org/10.1093/nar/gkl999openalex-snapshot
BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities
inferredcites →https://doi.org/10.1093/nar/gkm843openalex-snapshot
ChemBank: a small-molecule screening and cheminformatics resource database
inferredcites →https://doi.org/10.1126/science.1158140openalex-snapshot
Drug Target Identification Using Side-Effect Similarity
inferredcites →https://doi.org/10.1517/13543780902806392openalex-snapshot
Aurora kinase inhibitors in preclinical and clinical testing
inferredcites →https://doi.org/10.1517/17425255.2010.509343openalex-snapshot
Anticipating drug side effects by comparative pharmacology

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.201100116openalex-snapshot
Identification and Application of Antitarget Activity Hotspots to Guide Compound Optimization
inferred← citeshttps://doi.org/10.1007/978-3-642-25240-2_45openalex-snapshot
In-Silico ADME Modeling
inferred← citeshttps://doi.org/10.1007/s10822-011-9495-0openalex-snapshot
The inevitable QSAR renaissance
inferred← citeshttps://doi.org/10.1007/s10822-014-9761-zopenalex-snapshot
Challenging the gold standard for 3D-QSAR: template CoMFA versus X-ray alignment
inferred← citeshttps://doi.org/10.1016/j.bmc.2012.03.030openalex-snapshot
Chemoinformatics: A view of the field and current trends in method development
inferred← citeshttps://doi.org/10.1016/j.ijpharm.2015.09.046openalex-snapshot
Use of similarity scoring in the development of oral solid dosage forms
inferred← citeshttps://doi.org/10.1021/ci300040copenalex-snapshot
Novel Inhibitor Discovery through Virtual Screening against Multiple Protein Conformations Generated via Ligand-Directed Modeling: A Maternal Embryonic Leucine Zipper Kinase Example
inferred← citeshttps://doi.org/10.1021/ci400265bopenalex-snapshot
SAR Transfer across Different Targets
inferred← citeshttps://doi.org/10.1021/ci400696vopenalex-snapshot
Template CoMFA: The 3D-QSAR Grail?
inferred← citeshttps://doi.org/10.1021/jm200272hopenalex-snapshot
Toluidinesulfonamide Hypoxia-Induced Factor 1 Inhibitors: Alleviating Drug–Drug Interactions through Use of PubChem Data and Comparative Molecular Field Analysis Guided Synthesis
inferred← citeshttps://doi.org/10.1021/jm4004285openalex-snapshot
QSAR Modeling: Where Have You Been? Where Are You Going To?
inferred← citeshttps://doi.org/10.1039/c8cp07002dopenalex-snapshot
Development and application of a comprehensive machine learning program for predicting molecular biochemical and pharmacological properties
inferred← citeshttps://doi.org/10.1109/iccabs.2012.6182637openalex-snapshot
The use of graph matching algorithms to identify biochemical substructures in synthetic chemical compounds: Application to metabolomics
inferred← citeshttps://doi.org/10.3390/ijms222010995openalex-snapshot
Quantum Artificial Neural Network Approach to Derive a Highly Predictive 3D-QSAR Model for Blood–Brain Barrier Passage
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