Research graph
References from Contrastive Learning for Metabolite-Aware Oral Drug Design. Local targets link to admitted publications; unresolved targets remain external evidence.
An analysis of the attrition of drug candidates from four major pharmaceutical companies
10.1038/nrd4609 · 2015 · External reference
Computational approaches streamlining drug discovery
10.1038/s41586-023-05905-z · 2023 · External reference
How Much Does It Cost to Research and Develop a New Drug? A Systematic Review and Assessment
10.1007/s40273-021-01065-y · 2021 · External reference
Recent Advances in the Prediction of Pharmacokinetics Properties in Drug Design Studies: A Review
10.1002/cmdc.202100542 · 2022 · External reference
How to improve R&D productivity: the pharmaceutical industry’s grand challenge
10.1038/nrd3078 · 2010 · External reference
The application of cassette dosing for pharmacokinetic screening in small-molecule cancer drug discovery
10.1158/1535-7163.mct-06-0324 · 2007 · External reference
Pharmacokinetics and its role in small molecule drug discovery research
10.1002/med.1015 · 2001 · External reference
Discovery of an Orally Bioavailable Small Molecule Inhibitor of Prosurvival B-Cell Lymphoma 2 Proteins
10.1021/jm800669s · 2008 · External reference
Can the pharmaceutical industry reduce attrition rates?
10.1038/nrd1470 · 2004 · External reference
Predicting drug metabolism: experiment and/or computation?
10.1038/nrd4581 · 2015 · External reference
Computational methods and tools to predict cytochrome P450 metabolism for drug discovery
10.1111/cbdd.13445 · 2019 · External reference
Foundation review: Reactions and enzymes in the Metabolism of drugs and other Xenobiotics
10.1016/j.drudis.2012.01.017 · 2012 · External reference
Enzyme-catalyzed processes of first-pass hepatic and intestinal drug extraction
10.1016/s0169-409x(97)00039-2 · 1997 · External reference
Artificial intelligence and computational methods in human metabolism research: A comprehensive survey
10.1016/j.jpha.2025.101437 · 2025 · External reference
Discovery of Dabrafenib: A Selective Inhibitor of Raf Kinases with Antitumor Activity against B-Raf-Driven Tumors
10.1021/ml4000063 · 2013 · External reference
Artificial Intelligence in Drug Metabolism and Excretion Prediction: Recent Advances, Challenges, and Future Perspectives
10.3390/pharmaceutics15041260 · 2023 · External reference
Drug metabolism in animal models and humans: Translational aspects and chances for individual therapy
10.1111/apha.13734 · 2021 · External reference
SyGMa: Combining Expert Knowledge and Empirical Scoring in the Prediction of Metabolites
10.1002/cmdc.200700312 · 2008 · External reference
Prediction of drug metabolites using neural machine translation
10.1039/d0sc02639e · 2020 · External reference
BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identification
10.1186/s13321-018-0324-5 · 2019 · External reference
GLORYx: prediction of the metabolites resulting from phase 1 and phase 2 biotransformations of xenobiotics
10.1021/acs.chemrestox.0c00224 · 2020 · External reference
Repurposed floxacins targeting RSK4 prevent chemoresistance and metastasis in lung and bladder cancer
10.1126/scitranslmed.aba4627 · 2021 · External reference
Comparative genomic analysis of esophageal squamous cell carcinoma and adenocarcinoma: New opportunities towards molecularly targeted therapy
10.1016/j.apsb.2021.09.028 · 2022 · External reference
The RSK family of kinases: emerging roles in cellular signalling
10.1038/nrm2509 · 2008 · External reference
Improving the Affinity of SL0101 for RSK Using Structure-Based Design
10.1021/ml300298v · 2013 · External reference
Novel Potent and Selective Inhibitors of p90 Ribosomal S6 Kinase Reveal the Heterogeneity of RSK Function in MAPK-Driven Cancers
10.1158/1541-7786.mcr-13-0595 · 2014 · External reference
Synthesis and Structure-Activity Relationship Study of 5a-Carbasugar Analogues of SL0101
10.1021/ml5004525 · 2015 · External reference
Ribosomal S6 protein kinase 4 promotes radioresistance in esophageal squamous cell carcinoma
10.1172/jci134930 · 2020 · External reference
BI-D1870 is a specific inhibitor of the p90 RSK (ribosomal S6 kinase) isoforms in vitro and in vivo
10.1042/bj20061088 · 2007 · External reference
Discovery of Potent and Selective RSK Inhibitors as Biological Probes
10.1021/acs.jmedchem.5b00450 · 2015 · External reference
Inhibition of RSK with the novel small-molecule inhibitor LJI308 overcomes chemoresistance by eliminating cancer stem cells
10.18632/oncotarget.4135 · 2015 · External reference
Substituted pteridinones as p90 ribosomal S6 protein kinase (RSK) inhibitors: A structure-activity study
10.1016/j.bmc.2019.115303 · 2020 · External reference
Discovery, Optimization, and Structure-Activity Relationship Study of Novel and Potent RSK4 Inhibitors as Promising Agents for the Treatment of Esophageal Squamous Cell Carcinoma
10.1021/acs.jmedchem.1c00969 · 2021 · External reference
Prodrug Design of Phenolic Drugs
10.2174/138161210791293042 · 2010 · External reference
Phenolic compounds: their journey after intake
10.1039/c3fo60361j · 2014 · External reference
Prediction of Organic Reaction Outcomes Using Machine Learning
10.1021/acscentsci.7b00064 · 2017 · External reference
Unresolved reference
External reference
Absorption, Distribution, Metabolism, and Excretion of Capmatinib (INC280) in Healthy Male Volunteers and In Vitro Aldehyde Oxidase Phenotyping of the Major Metabolite
10.1124/dmd.119.090324 · 2020 · External reference
SGX523 causes renal toxicity through aldehyde oxidase-mediated less-soluble metabolite formation in chimeric mice with humanized livers
10.1016/j.toxlet.2023.10.003 · 2023 · External reference
Metabolism and Excretion of [14C]Mobocertinib, a Selective Covalent Inhibitor of Epidermal Growth Factor Receptor (EGFR) Exon 20 Insertion Mutations, in Healthy Male Subjects
10.1124/dmd.124.001841 · 2024 · External reference
Biotransformation of fluticasone: In vitro characterization
10.1124/dmd.105.009043 · 2006 · External reference
Current trends in drug metabolism and pharmacokinetics
10.1016/j.apsb.2019.10.001 · 2019 · External reference
Drug metabolism and metabolite safety assessment in drug discovery and development
10.1080/17425255.2018.1519546 · 2018 · External reference
Preclinical evaluation of chemically reactive metabolites and mitigation of bioactivation in drug discovery
10.1016/j.drudis.2023.103621 · 2023 · External reference
Constructing virtual combinatorial fragment libraries based upon MDL drug data report database
10.1007/s11426-007-0056-2 · 2007 · External reference
DrugBank 5.0: a major update to the DrugBank database for 2018
10.1093/nar/gkx1037 · 2018 · External reference
HMDB 5.0: the Human Metabolome Database for 2022
10.1093/nar/gkab1062 · 2022 · External reference
The MetaCyc database of metabolic pathways and enzymes
10.1093/nar/gkx935 · 2018 · External reference
Recon3D enables a three-dimensional view of gene variation in human metabolism
10.1038/nbt.4072 · 2018 · External reference
Extended-Connectivity Fingerprints
10.1021/ci100050t · 2010 · External reference
PubChem’s BioAssay Database
10.1093/nar/gkr1132 · 2012 · External reference
ErG: 2D pharmacophore descriptions for scaffold hopping
10.1021/ci050457y · 2006 · External reference
10.1109/icdm.2016.0151
10.1109/icdm.2016.0151 · External reference
Unresolved reference
External reference
UniProt: a worldwide hub of protein knowledge
10.1093/nar/gky1049 · 2019 · External reference
The ChEMBL database in 2017
10.1093/nar/gkw1074 · 2017 · External reference
SyGMa: Combining Expert Knowledge and Empirical Scoring in the Prediction of Metabolites
10.1002/cmdc.200700312 · ExternalCitation · doi-reference
Recent Advances in the Prediction of Pharmacokinetics Properties in Drug Design Studies: A Review
10.1002/cmdc.202100542 · ExternalCitation · doi-reference
Pharmacokinetics and its role in small molecule drug discovery research
10.1002/med.1015 · ExternalCitation · doi-reference
Constructing virtual combinatorial fragment libraries based upon MDL drug data report database
10.1007/s11426-007-0056-2 · ExternalCitation · doi-reference
How Much Does It Cost to Research and Develop a New Drug? A Systematic Review and Assessment
10.1007/s40273-021-01065-y · ExternalCitation · doi-reference
Current trends in drug metabolism and pharmacokinetics
10.1016/j.apsb.2019.10.001 · ExternalCitation · doi-reference
Comparative genomic analysis of esophageal squamous cell carcinoma and adenocarcinoma: New opportunities towards molecularly targeted therapy
10.1016/j.apsb.2021.09.028 · ExternalCitation · doi-reference
Substituted pteridinones as p90 ribosomal S6 protein kinase (RSK) inhibitors: A structure-activity study
10.1016/j.bmc.2019.115303 · ExternalCitation · doi-reference
Foundation review: Reactions and enzymes in the Metabolism of drugs and other Xenobiotics
10.1016/j.drudis.2012.01.017 · ExternalCitation · doi-reference
Preclinical evaluation of chemically reactive metabolites and mitigation of bioactivation in drug discovery
10.1016/j.drudis.2023.103621 · ExternalCitation · doi-reference
Artificial intelligence and computational methods in human metabolism research: A comprehensive survey
10.1016/j.jpha.2025.101437 · ExternalCitation · doi-reference
SGX523 causes renal toxicity through aldehyde oxidase-mediated less-soluble metabolite formation in chimeric mice with humanized livers
10.1016/j.toxlet.2023.10.003 · ExternalCitation · doi-reference
Enzyme-catalyzed processes of first-pass hepatic and intestinal drug extraction
10.1016/s0169-409x(97)00039-2 · ExternalCitation · doi-reference
GLORYx: prediction of the metabolites resulting from phase 1 and phase 2 biotransformations of xenobiotics
10.1021/acs.chemrestox.0c00224 · ExternalCitation · doi-reference
Discovery, Optimization, and Structure-Activity Relationship Study of Novel and Potent RSK4 Inhibitors as Promising Agents for the Treatment of Esophageal Squamous Cell Carcinoma
10.1021/acs.jmedchem.1c00969 · ExternalCitation · doi-reference
Discovery of Potent and Selective RSK Inhibitors as Biological Probes
10.1021/acs.jmedchem.5b00450 · ExternalCitation · doi-reference
Prediction of Organic Reaction Outcomes Using Machine Learning
10.1021/acscentsci.7b00064 · ExternalCitation · doi-reference
ErG: 2D pharmacophore descriptions for scaffold hopping
10.1021/ci050457y · ExternalCitation · doi-reference
Extended-Connectivity Fingerprints
10.1021/ci100050t · ExternalCitation · doi-reference
Discovery of an Orally Bioavailable Small Molecule Inhibitor of Prosurvival B-Cell Lymphoma 2 Proteins
10.1021/jm800669s · ExternalCitation · doi-reference
Improving the Affinity of SL0101 for RSK Using Structure-Based Design
10.1021/ml300298v · ExternalCitation · doi-reference
Discovery of Dabrafenib: A Selective Inhibitor of Raf Kinases with Antitumor Activity against B-Raf-Driven Tumors
10.1021/ml4000063 · ExternalCitation · doi-reference
Synthesis and Structure-Activity Relationship Study of 5a-Carbasugar Analogues of SL0101
10.1021/ml5004525 · ExternalCitation · doi-reference
Recon3D enables a three-dimensional view of gene variation in human metabolism
10.1038/nbt.4072 · ExternalCitation · doi-reference
Can the pharmaceutical industry reduce attrition rates?
10.1038/nrd1470 · ExternalCitation · doi-reference
How to improve R&D productivity: the pharmaceutical industry’s grand challenge
10.1038/nrd3078 · ExternalCitation · doi-reference
Predicting drug metabolism: experiment and/or computation?
10.1038/nrd4581 · ExternalCitation · doi-reference
An analysis of the attrition of drug candidates from four major pharmaceutical companies
10.1038/nrd4609 · ExternalCitation · doi-reference
The RSK family of kinases: emerging roles in cellular signalling
10.1038/nrm2509 · ExternalCitation · doi-reference
Computational approaches streamlining drug discovery
10.1038/s41586-023-05905-z · ExternalCitation · doi-reference
Phenolic compounds: their journey after intake
10.1039/c3fo60361j · ExternalCitation · doi-reference
Prediction of drug metabolites using neural machine translation
10.1039/d0sc02639e · ExternalCitation · doi-reference
BI-D1870 is a specific inhibitor of the p90 RSK (ribosomal S6 kinase) isoforms in vitro and in vivo
10.1042/bj20061088 · ExternalCitation · doi-reference
Drug metabolism and metabolite safety assessment in drug discovery and development
10.1080/17425255.2018.1519546 · ExternalCitation · doi-reference
HMDB 5.0: the Human Metabolome Database for 2022
10.1093/nar/gkab1062 · ExternalCitation · doi-reference
PubChem’s BioAssay Database
10.1093/nar/gkr1132 · ExternalCitation · doi-reference
The ChEMBL database in 2017
10.1093/nar/gkw1074 · ExternalCitation · doi-reference
DrugBank 5.0: a major update to the DrugBank database for 2018
10.1093/nar/gkx1037 · ExternalCitation · doi-reference
The MetaCyc database of metabolic pathways and enzymes
10.1093/nar/gkx935 · ExternalCitation · doi-reference
UniProt: a worldwide hub of protein knowledge
10.1093/nar/gky1049 · ExternalCitation · doi-reference
10.1109/icdm.2016.0151
10.1109/icdm.2016.0151 · ExternalCitation · doi-reference
Drug metabolism in animal models and humans: Translational aspects and chances for individual therapy
10.1111/apha.13734 · ExternalCitation · doi-reference
Computational methods and tools to predict cytochrome P450 metabolism for drug discovery
10.1111/cbdd.13445 · ExternalCitation · doi-reference
Biotransformation of fluticasone: In vitro characterization
10.1124/dmd.105.009043 · ExternalCitation · doi-reference
Absorption, Distribution, Metabolism, and Excretion of Capmatinib (INC280) in Healthy Male Volunteers and In Vitro Aldehyde Oxidase Phenotyping of the Major Metabolite
10.1124/dmd.119.090324 · ExternalCitation · doi-reference
Metabolism and Excretion of [14C]Mobocertinib, a Selective Covalent Inhibitor of Epidermal Growth Factor Receptor (EGFR) Exon 20 Insertion Mutations, in Healthy Male Subjects
10.1124/dmd.124.001841 · ExternalCitation · doi-reference
Repurposed floxacins targeting RSK4 prevent chemoresistance and metastasis in lung and bladder cancer
10.1126/scitranslmed.aba4627 · ExternalCitation · doi-reference
The application of cassette dosing for pharmacokinetic screening in small-molecule cancer drug discovery
10.1158/1535-7163.mct-06-0324 · ExternalCitation · doi-reference
Novel Potent and Selective Inhibitors of p90 Ribosomal S6 Kinase Reveal the Heterogeneity of RSK Function in MAPK-Driven Cancers
10.1158/1541-7786.mcr-13-0595 · ExternalCitation · doi-reference
Ribosomal S6 protein kinase 4 promotes radioresistance in esophageal squamous cell carcinoma
10.1172/jci134930 · ExternalCitation · doi-reference
BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identification
10.1186/s13321-018-0324-5 · ExternalCitation · doi-reference
Inhibition of RSK with the novel small-molecule inhibitor LJI308 overcomes chemoresistance by eliminating cancer stem cells
10.18632/oncotarget.4135 · ExternalCitation · doi-reference
Prodrug Design of Phenolic Drugs
10.2174/138161210791293042 · ExternalCitation · doi-reference
Artificial Intelligence in Drug Metabolism and Excretion Prediction: Recent Advances, Challenges, and Future Perspectives
10.3390/pharmaceutics15041260 · ExternalCitation · doi-reference
