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Computational chemogenomics

https://doi.org/10.1002/wcms.11
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What this work says

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

inferredcites →https://doi.org/10.1002/0471266949.bmc137openalex-snapshot
Chemogenomics: Systematization of Drug Discovery
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A Novel Chemogenomics Knowledge-Based Ligand Design Strategy—Application to G Protein-Coupled Receptors
inferredcites →https://doi.org/10.1002/3527603948openalex-snapshot
Chemogenomics in Drug Discovery
inferredcites →https://doi.org/10.1002/cmdc.200700036openalex-snapshot
Modeling Promiscuity Based on in vitro Safety Pharmacology Profiling Data
inferredcites →https://doi.org/10.1002/prot.22345openalex-snapshot
Merging chemical and biological space: Structural mapping of enzyme binding pocket space
inferredcites →https://doi.org/10.1007/978-1-60761-274-2_10openalex-snapshot
Network and Pathway Analysis of Compound–Protein Interactions
inferredcites →https://doi.org/10.1007/978-1-60761-274-2_11openalex-snapshot
The Flexible Pocketome Engine for Structural Chemogenomics
inferredcites →https://doi.org/10.1007/978-1-60761-274-2_2openalex-snapshot
Compound Library Design for Target Families
inferredcites →https://doi.org/10.1007/s00018-007-7492-1openalex-snapshot
Biology-inspired synthesis of compound libraries
inferredcites →https://doi.org/10.1007/s00018-009-0117-0openalex-snapshot
The protein meta-structure: a novel concept for chemical and molecular biology
inferredcites →https://doi.org/10.1007/s10822-006-9066-yopenalex-snapshot
High-throughput structure-based pharmacophore modelling as a basis for successful parallel virtual screening
inferredcites →https://doi.org/10.1007/s10822-009-9260-9openalex-snapshot
ChEMBL. An interview with John Overington, team leader, chemogenomics at the European Bioinformatics Institute Outstation of the European Molecular Biology Laboratory (EMBL-EBI)
inferredcites →https://doi.org/10.1007/s10822-009-9286-zopenalex-snapshot
Computational fragment-based drug design to explore the hydrophobic sub-pocket of the mitotic kinesin Eg5 allosteric binding site
inferredcites →https://doi.org/10.1016/1074-5521(95)90283-xopenalex-snapshot
Predicting ligand binding to proteins by affinity fingerprinting
inferredcites →https://doi.org/10.1016/b0-08-045044-x/00260-1openalex-snapshot
Chemogenomics in Drug Discovery – The Druggable Genome and Target Class Properties
inferredcites →https://doi.org/10.1016/b0-08-045044-x/00278-9openalex-snapshot
Biological Fingerprints
inferredcites →https://doi.org/10.1016/j.bbapap.2003.11.028openalex-snapshot
Kinomics—structural biology and chemogenomics of kinase inhibitors and targets
inferredcites →https://doi.org/10.1016/j.cbpa.2004.06.003openalex-snapshot
Exploring the chemogenomic knowledge space with annotated chemical libraries
inferredcites →https://doi.org/10.1016/j.cbpa.2008.01.044openalex-snapshot
Computational analysis of ligand relationships within target families
inferredcites →https://doi.org/10.1016/j.cbpa.2008.03.015openalex-snapshot
Coverage and bias in chemical library design
inferredcites →https://doi.org/10.1016/j.drudis.2006.08.013openalex-snapshot
Chemogenomics: structuring the drug discovery process to gene families
inferredcites →https://doi.org/10.1016/j.drudis.2007.06.003openalex-snapshot
Insight into the structural determinants for selective inhibition of matrix metalloproteinases
inferredcites →https://doi.org/10.1016/j.drudis.2009.02.010openalex-snapshot
A chemogenomic approach to drug discovery: focus on cardiovascular diseases
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.jmb.2006.04.024openalex-snapshot
From the Similarity Analysis of Protein Cavities to the Functional Classification of Protein Families Using Cavbase
inferredcites →https://doi.org/10.1016/s1367-5931(00)00229-5openalex-snapshot
Chemogenomic approaches to drug discovery
inferredcites →https://doi.org/10.1016/s1741-8364(04)02408-4openalex-snapshot
Annotating and mining the ligand-target chemogenomics knowledge space
inferredcites →https://doi.org/10.1021/ci010385kopenalex-snapshot
An Ontology for Pharmaceutical Ligands and Its Application for in Silico Screening and Library Design
inferredcites →https://doi.org/10.1021/ci060003gopenalex-snapshot
Prediction of Biological Targets for Compounds Using Multiple-Category Bayesian Models Trained on Chemogenomics Databases
inferredcites →https://doi.org/10.1021/ci600300kopenalex-snapshot
Ligand-Based Approach to In Silico Pharmacology: Nuclear Receptor Profiling
inferredcites →https://doi.org/10.1021/ci8003094openalex-snapshot
Computational Fragment-Based Approach at PDB Scale by Protein Local Similarity
inferredcites →https://doi.org/10.1021/ci800344popenalex-snapshot
Gaining Insight into Off-Target Mediated Effects of Drug Candidates with a Comprehensive Systems Chemical Biology Analysis
inferredcites →https://doi.org/10.1021/ci900182qopenalex-snapshot
Multi-Assay-Based Structure−Activity Relationship Models: Improving Structure−Activity Relationship Models by Incorporating Activity Information from Related Targets
inferredcites →https://doi.org/10.1021/ja902302hopenalex-snapshot
970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13
inferredcites →https://doi.org/10.1021/jm050494gopenalex-snapshot
Biospectra Analysis: Model Proteome Characterizations for Linking Molecular Structure and Biological Response
inferredcites →https://doi.org/10.1021/jm701144eopenalex-snapshot
From Astemizole to a Novel Hit Series of Small-Molecule Somatostatin 5 Receptor Antagonists via GPCR Affinity Profiling
inferredcites →https://doi.org/10.1021/jm8010299openalex-snapshot
Type-II Kinase Inhibitor Docking, Screening, and Profiling Using Modified Structures of Active Kinase States
inferredcites →https://doi.org/10.1038/msb.2009.98openalex-snapshot
A side effect resource to capture phenotypic effects of drugs
inferredcites →https://doi.org/10.1038/nature08506openalex-snapshot
Predicting new molecular targets for known drugs
inferredcites →https://doi.org/10.1038/nbt0908-983openalex-snapshot
Data completeness—the Achilles heel of drug-target networks
inferredcites →https://doi.org/10.1038/nbt1228openalex-snapshot
Global mapping of pharmacological space
inferredcites →https://doi.org/10.1038/nbt1284openalex-snapshot
Relating protein pharmacology by ligand chemistry
inferredcites →https://doi.org/10.1038/nchembio.187openalex-snapshot
Interactive exploration of chemical space with Scaffold Hunter
inferredcites →https://doi.org/10.1038/nchembio.188openalex-snapshot
Bioactivity-guided mapping and navigation of chemical space
inferredcites →https://doi.org/10.1038/nchembio.2007.53openalex-snapshot
Integrating high-content screening and ligand-target prediction to identify mechanism of action
inferredcites →https://doi.org/10.1038/nrg1317openalex-snapshot
Chemogenomics: an emerging strategy for rapid target and drug discovery
inferredcites →https://doi.org/10.1038/sj.bjp.0707307openalex-snapshot
Chemogenomic approaches to rational drug design
inferredcites →https://doi.org/10.1038/sj.bjp.0707308openalex-snapshot
Chemogenomic approaches to drug discovery: similar receptors bind similar ligands
inferredcites →https://doi.org/10.1039/b905821bopenalex-snapshot
The topology of drug–target interaction networks: implicit dependence on drug properties and target families
inferredcites →https://doi.org/10.1073/pnas.0404719101openalex-snapshot
Compound library development guided by protein structure similarity clustering and natural product structure
inferredcites →https://doi.org/10.1073/pnas.0407790101openalex-snapshot
Biological spectra analysis: Linking biological activity profiles to molecular structure
inferredcites →https://doi.org/10.1074/mcp.m400159-mcp200openalex-snapshot
Pocketome via Comprehensive Identification and Classification of Ligand Binding Envelopes
inferredcites →https://doi.org/10.1093/bioinformatics/btq061openalex-snapshot
iPHACE: integrative navigation in pharmacological space
inferredcites →https://doi.org/10.1126/science.1083395openalex-snapshot
From Knowing to Controlling: A Path from Genomics to Drugs Using Small Molecule Probes
inferredcites →https://doi.org/10.1126/science.1158140openalex-snapshot
Drug Target Identification Using Side-Effect Similarity
inferredcites →https://doi.org/10.1142/9781860948114_0005openalex-snapshot
In silico Screening of the Protein Structure Repertoire and of Protein Families
inferredcites →https://doi.org/10.1142/9781860948114_0007openalex-snapshot
Structural Informatics: Chemogenomics In silico
inferredcites →https://doi.org/10.1177/1087057107306759openalex-snapshot
A Chemogenomic Analysis of the Human Proteome: Application to Enzyme Families
inferredcites →https://doi.org/10.1186/1471-2105-10-s6-s13openalex-snapshot
A chemogenomics view on protein-ligand spaces
inferredcites →https://doi.org/10.1186/1471-2105-9-104openalex-snapshot
PDTD: a web-accessible protein database for drug target identification
inferredcites →https://doi.org/10.1186/1471-2105-9-363openalex-snapshot
Virtual screening of GPCRs: An in silico chemogenomics approach
inferredcites →https://doi.org/10.1186/gb-2007-8-8-r176openalex-snapshot
Distribution patterns of small-molecule ligands in the protein universe and implications for origin of life and drug discovery
inferredcites →https://doi.org/10.1371/journal.pcbi.1000446openalex-snapshot
Identification of a Kinase Profile that Predicts Chromosome Damage Induced by Small Molecule Kinase Inhibitors
inferredcites →https://doi.org/10.2174/0929867033368510openalex-snapshot
Prediction of Biological Activity Spectra for Substances: Evaluation on the Diverse Sets of Drug-Like Structures
inferredcites →https://doi.org/10.2174/138620707782507313openalex-snapshot
Chemogenomic Data Analysis: Prediction of Small-Molecule Targets and the Advent of Biological Fingerprints
inferredcites →https://doi.org/10.2174/138620708785739961openalex-snapshot
Chemogenomics: A Discipline at the Crossroad of High Throughput Technologies, Biomarker Research, Combinatorial Chemistry, Genomics, Cheminformatics, Bioinformatics and Artificial Intelligence.
inferredcites →https://doi.org/10.2174/1568026053828394openalex-snapshot
Target-Related Affinity Profiling: Teliks Lead Discovery Technology
inferredcites →https://doi.org/10.6084/m9.figshare.654769openalex-snapshot
Public Chemical Compound Databases

What points at this work

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

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Polypharmacology in Drug Discovery
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Visualization, Exploration, and Screening of Chemical Space in Drug Discovery
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Chemogenomic Active Learning's Domain of Applicability on Small, Sparse qHTS Matrices: A Study Using Cytochrome P450 and Nuclear Hormone Receptor Families
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The Role of Chemogenomics in the Pharmaceutical Industry
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From Hits to Leads: Challenges for the Next Phase of Machine Learning in Medicinal Chemistry
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SARConnect: A Tool to Interrogate the Connectivity Between Proteins, Chemical Structures and Activity Data
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A Perspective on Computational Chemogenomics
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Progress in the Visualization and Mining of Chemical and Target Spaces
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Visualization of Activity Landscapes and Chemogenomics Data
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CompoundProtein Interaction Prediction Within Chemogenomics: Theoretical Concepts, Practical Usage, and Future Directions
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Extensions to In Silico Bioactivity Predictions Using Pathway Annotations and Differential Pharmacology Analysis: Application to Xenopus laevis Phenotypic Readouts
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Computational Studies on Natural Products for the Development of Multi-target Drugs
inferred← citeshttps://doi.org/10.1007/978-1-4939-8639-2_13openalex-snapshot
Selection of Informative Examples in Chemogenomic Datasets
inferred← citeshttps://doi.org/10.1007/978-3-030-36664-3_32openalex-snapshot
Molecular Docking Studies of Human COX-2 with Selective Terpenoids Inhibitors
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Polypharmacology in Predicting Drug Toxicity: Drug Promiscuity
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Future of Drug Discovery
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Step II: Target Validation
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Structural Chemogenomics Databases to Navigate Protein–Ligand Interaction Space
inferred← citeshttps://doi.org/10.1016/b978-0-12-800874-4.00021-0openalex-snapshot
Discovery and Development of Lead Compounds from Natural Sources Using Computational Approaches
inferred← citeshttps://doi.org/10.1016/b978-0-12-822312-3.00005-9openalex-snapshot
Multi-Target Drugs as Master Keys to Complex Diseases: Inverse Docking Strategies and Opportunities
inferred← citeshttps://doi.org/10.1016/j.chembiol.2011.12.012openalex-snapshot
Systems Biology and Systems Chemistry: New Directions for Drug Discovery
inferred← citeshttps://doi.org/10.1016/j.drudis.2013.01.008openalex-snapshot
Shifting from the single to the multitarget paradigm in drug discovery
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Scientific competency questions as the basis for semantically enriched open pharmacological space development
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A comprehensive review of chemoinformatics: From molecular representation to data-driven design
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On the formulation of performant SPARQL queries
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Combining Stochastic Deformation/Relaxation and Intermolecular Contacts Analysis for Extracting Pharmacophores from Ligand–Receptor Complexes
inferred← citeshttps://doi.org/10.1021/bk-2016-1222.ch004openalex-snapshot
Network Variants for Analyzing Target-Ligand Interactions
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Predicting protein–ligand affinity with a random matrix framework
inferred← citeshttps://doi.org/10.1089/neu.2018.5757openalex-snapshot
Chemogenomics Systems Pharmacology Mapping of Potential Drug Targets for Treatment of Traumatic Brain Injury
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Chemogenomic approach to comprehensive predictions of ligand-target interactions: A comparative study
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The Future of Virtual Compound Screening
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Chemogenomics Approaches for the Quantitative Comparison of Biological Targets
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Predicting the target landscape of kinase inhibitors using 3D convolutional neural networks
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Quimiogenómica y Quimiogenética: Definiciones, técnicas y aplicaciones en el ámbito farmacéutico
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Discovery of New Phosphoinositide 3-kinase Delta (PI3Kδ) Inhibitors via Virtual Screening using Crystallography-derived Pharmacophore Modelling and QSAR Analysis
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One Drug for Multiple Targets: A Computational Perspective
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Active Learning for Computational Chemogenomics
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Extending In Silico Mechanism-of-Action Analysis by Annotating Targets with Pathways: Application to Cellular Cytotoxicity Readouts
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Computationally Derived Compound Profiling Matrices
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Unifying Bioinformatics and Chemoinformatics for Drug Design
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