Gerhard F. Ecker
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View article: Exploring the Cell Biological and Functional Effects of the First Disease Associated KCC1 Genetic Variant
Exploring the Cell Biological and Functional Effects of the First Disease Associated KCC1 Genetic Variant Open
The potassium chloride cotransporter 1 (KCC1) is ubiquitously expressed and essential for regulating cellular fluid balance. We identified a patient carrying a genetic variant (E1065K) in the KCC1 coding gene SLC12A4. This study explored t…
View article: A broad kinase inhibitor library live cell imaging screen using liver, kidney and cardiac hiPSC-ICAM1-eGFP reporter lineages identifies liabilities for TNFα pathway modulation
A broad kinase inhibitor library live cell imaging screen using liver, kidney and cardiac hiPSC-ICAM1-eGFP reporter lineages identifies liabilities for TNFα pathway modulation Open
Kinase inhibitors (KIs) are an increasing class of drugs targeting protein kinase activity in various pathologies, but predominantly in cancer and autoimmune diseases. Despite successful clinical applications, one of the challenges that re…
View article: PharmAverse: An Interactive Dashboard Using MedDRA Hierarchy
PharmAverse: An Interactive Dashboard Using MedDRA Hierarchy Open
The Medical Dictionary for Regulatory Activities (MedDRA) is a standardized international medical terminology widely used in databases that collect adverse event data for drugs. MedDRA employs a hierarchical structure, allowing for analysi…
View article: Refining Drug-Induced Cholestasis Prediction: An Explainable Consensus Model Integrating Chemical and Biological Fingerprints
Refining Drug-Induced Cholestasis Prediction: An Explainable Consensus Model Integrating Chemical and Biological Fingerprints Open
Effective drug safety assessment, guided by the 3R principle (Replacement, Reduction, Refinement) to minimize animal testing, is critical in early drug development. Drug-induced liver injury (DILI), particularly drug-induced cholestasis (D…
View article: Docking-Based Classification of SGLT2 Inhibitors
Docking-Based Classification of SGLT2 Inhibitors Open
Inhibitors of the Sodium/Glucose co-transporter 2 (SGLT2) have been evolving into an important contribution to the treatment of diabetes mellitus. As the inhibition of SGLT2 is sensitive to the structural configuration at the sugar moiety …
View article: Data- and knowledge-derived functional landscape of human solute carriers
Data- and knowledge-derived functional landscape of human solute carriers Open
The human solute carrier (SLC) superfamily of ~460 membrane transporters remains the largest understudied protein family despite its therapeutic potential. To advance SLC research, we developed a comprehensive knowledgebase that integrates…
View article: Data Exploration for Target Predictions Using Proprietary and Publicly Available Data Sets
Data Exploration for Target Predictions Using Proprietary and Publicly Available Data Sets Open
When applying machine learning (ML) approaches for the prediction of bioactivity, it is common to collect data from different assays or sources and combine them into single data sets. However, depending on the data domains and sources from…
View article: A Multi-Task Learning Approach for Data Imputation of Compound Bioactivity Values for the SLC Transporter Superfamily
A Multi-Task Learning Approach for Data Imputation of Compound Bioactivity Values for the SLC Transporter Superfamily Open
Solute carrier (SLC) transporters constitute the largest family of membrane transport proteins in humans. They facilitate the movement of ions, neurotransmitters, nutrients, and drugs. Given their critical role in regulating cellular physi…
View article: A Multi-Task Learning Approach for Data Imputation of Compound Bioactivity Values for the SLC Transporter Superfamily
A Multi-Task Learning Approach for Data Imputation of Compound Bioactivity Values for the SLC Transporter Superfamily Open
Solute carrier (SLC) transporters constitute the largest family of membrane transport proteins in humans. They facilitate the movement of ions, neurotransmitters, nutrients, and drugs. Given their critical role in regulating cellular physi…
View article: A Multi-Task Learning Approach for Data Imputation of Compound Bioactivity Values for the SLC Transporter Superfamily
A Multi-Task Learning Approach for Data Imputation of Compound Bioactivity Values for the SLC Transporter Superfamily Open
Solute carrier (SLC) transporters constitute the largest family of membrane transport proteins in humans. They facilitate the movement of ions, neurotransmitters, nutrients, and drugs. Given their critical role in regulating cellular physi…
View article: Careful Examination of a Novel Azobenzene Paroxetine Derivative and Its Interactions With Biogenic Amine Transporters
Careful Examination of a Novel Azobenzene Paroxetine Derivative and Its Interactions With Biogenic Amine Transporters Open
The serotonin transporter (SERT) belongs to the family of neurotransmitter sodium symporters (NSS), together with other neurotransmitter transporters for norepinephrine, dopamine, glycine, and GABA. The main physiological role of SERT is t…
View article: Exploring diverse approaches for predicting interferon-gamma release: utilizing MHC class II and peptide sequences
Exploring diverse approaches for predicting interferon-gamma release: utilizing MHC class II and peptide sequences Open
Therapeutic proteins are in high demand due to their significant potential, driving continuous market growth. However, a critical concern for therapeutic proteins is their ability to trigger an immune response, while some treatments rely o…
View article: To what extent can we extrapolate Proteochemometric models: A case study for the SLC6 transporter family
To what extent can we extrapolate Proteochemometric models: A case study for the SLC6 transporter family Open
Proteochemometrics modeling (PCM) combines protein and ligand information to create predictive models for biological activity. It has great potential to extrapolate information across targets, enabling its application in screening drug can…
View article: To what extent can we extrapolate Proteochemometric models: A case study for the SLC6 transporter family
To what extent can we extrapolate Proteochemometric models: A case study for the SLC6 transporter family Open
Proteochemometrics modeling (PCM) combines protein and ligand information to create predictive models for biological activity. It has great potential to extrapolate information across targets, enabling its application in screening drug can…
View article: Mutation hot spots for clinical pathogenicity across the SLC6 transporter family
Mutation hot spots for clinical pathogenicity across the SLC6 transporter family Open
Genetic mutations of the Solute Carrier 6 (SLC6) family can lead to a diversity of clinal syndromes, such as creatine deficiency. Studying the impact of genetic mutations at the SLC6 family level is valuable not only for their medical sign…
View article: Data-driven assessment of bioisosteric replacements and their influence on off-target activity profiles
Data-driven assessment of bioisosteric replacements and their influence on off-target activity profiles Open
Literature-curated classical and non-classical bioisosteric replacements from ChEMBL reveal their impact on off-target potency via a KNIME workflow.
View article: Inhibition of Neural Crest Cell Migration by Strobilurin Fungicides and Other Mitochondrial Toxicants
Inhibition of Neural Crest Cell Migration by Strobilurin Fungicides and Other Mitochondrial Toxicants Open
Cell-based test methods with a phenotypic readout are frequently used for toxicity screening. However, guidance on how to validate the hits and how to integrate this information with other data for purposes of risk assessment is missing. W…
View article: Computational Strategies for Assessing Adverse Outcome Pathways: Hepatic Steatosis as a Case Study
Computational Strategies for Assessing Adverse Outcome Pathways: Hepatic Steatosis as a Case Study Open
The evolving landscape of chemical risk assessment is increasingly focused on developing tiered, mechanistically driven approaches that avoid the use of animal experiments. In this context, adverse outcome pathways have gained importance f…
View article: Development of new K<sub>ir</sub>2.1 channel openers from propafenone analogues
Development of new K<sub>ir</sub>2.1 channel openers from propafenone analogues Open
Background and Purposes Reduced inward rectifier potassium channel (K ir 2.1) functioning is associated with heart failure and may cause Andersen‐Tawil Syndrome, among others characterized by ventricular arrhythmias. Most heart failure or …
View article: Data- and knowledge-derived functional landscape of human solute carriers
Data- and knowledge-derived functional landscape of human solute carriers Open
Research on the understudied solute carrier (SLC) superfamily of membrane transporters would greatly profit from a comprehensive knowledgebase, synthesizing data and knowledge on different aspects of SLC function. We consolidated multi-omi…
View article: Proteochemometric modeling strengthens the role of Q299 for GABA transporter subtype selectivity
Proteochemometric modeling strengthens the role of Q299 for GABA transporter subtype selectivity Open
Proteochemometric modeling (PCM) combines ligand information as well as target information in order to predict an output variable of interest (e.g. activity of a compound). The big advantage of PCM compared to conventional Quantitative Str…
View article: Advancing drug discovery through assay development: a survey of tool compounds within the human solute carrier superfamily
Advancing drug discovery through assay development: a survey of tool compounds within the human solute carrier superfamily Open
With over 450 genes, solute carriers (SLCs) constitute the largest transporter superfamily responsible for the uptake and efflux of nutrients, metabolites, and xenobiotics in human cells. SLCs are associated with a wide variety of human di…
View article: Bioactivity descriptors for in vivo toxicity prediction: now and the future
Bioactivity descriptors for in vivo toxicity prediction: now and the future Open
KEYWORDS: Toxicity predictionmachine learningchemical fingerprintsadverse eventsbiological fingerprints
View article: The macrocycle inhibitor landscape of SLC‐transporter
The macrocycle inhibitor landscape of SLC‐transporter Open
In the past years the interest in Solute Carrier Transporters (SLC) has increased due to their potential as drug targets. At the same time, macrocycles demonstrated promising activities as therapeutic agents. However, the overall macrocycl…
View article: ProteoMutaMetrics: machine learning approaches for solute carrier family 6 mutation pathogenicity prediction
ProteoMutaMetrics: machine learning approaches for solute carrier family 6 mutation pathogenicity prediction Open
Predict SLC6 mutation clinical pathogenicity by calculating the amino acid descriptors in different ranges with rationalization analysis of the prediction.
View article: Experimental and Computational Analysis of Newly Identified Pathogenic Mutations in the Creatine Transporter SLC6A8
Experimental and Computational Analysis of Newly Identified Pathogenic Mutations in the Creatine Transporter SLC6A8 Open
Creatine is an essential metabolite for the storage and rapid supply of energy in muscle and nerve cells. In humans, impaired metabolism, transport, and distribution of creatine throughout tissues can cause varying forms of mental disabili…
View article: Privacy-preserving techniques for decentralized and secure machine learning in drug discovery
Privacy-preserving techniques for decentralized and secure machine learning in drug discovery Open
Data availability, data security, and privacy concerns often hamper optimal performance efficiency of machine learning (ML) techniques. Therefore, novel techniques for the utilization of private/sensitive data in the field of drug discover…
View article: Structural Insights into Neonicotinoids and N-Unsubstituted Metabolites on Human nAChRs by Molecular Docking, Dynamics Simulations, and Calcium Imaging
Structural Insights into Neonicotinoids and N-Unsubstituted Metabolites on Human nAChRs by Molecular Docking, Dynamics Simulations, and Calcium Imaging Open
Neonicotinoid pesticides were initially designed in order to achieve species selectivity on insect nicotinic acetylcholine receptors (nAChRs). However, concerns arose when agonistic effects were also detected in human cells expressing nACh…
View article: Paralog-dependent isogenic cell assay cascade generates highly selective SLC16A3 inhibitors
Paralog-dependent isogenic cell assay cascade generates highly selective SLC16A3 inhibitors Open
Despite being considered druggable and attractive therapeutic targets, most of the solute carrier (SLC) membrane transporters remain pharmacologically underexploited. One of the reasons for this is a lack of reliable chemical screening ass…
View article: Identifying Differences in the Performance of Machine Learning Models for Off-Targets Trained on Publicly Available and Proprietary Data Sets
Identifying Differences in the Performance of Machine Learning Models for Off-Targets Trained on Publicly Available and Proprietary Data Sets Open
Each year, publicly available databases are updated with new compounds from different research institutions. Positive experimental outcomes are more likely to be reported; therefore, they account for a considerable fraction of these entrie…