Eugen Lounkine

发表

Large Scale Prediction and Testing of Drug Activity on Side-Effect Targets

Michael J. Keiser, B. Shoichet, J. Jenkins, 2012, Nature.

Data structures and computational tools for the extraction of SAR information from large compound sets.

J. Bajorath, Mathias Wawer, Eugen Lounkine, 2010, Drug discovery today.

Systematic analysis of public domain compound potency data identifies selective molecular scaffolds across druggable target families.

J. Bajorath, Eugen Lounkine, A. Wassermann, 2010, Journal of medicinal chemistry.

Rethinking molecular similarity: comparing compounds on the basis of biological activity.

Peter S. Kutchukian, Z. Deng, J. Jenkins, 2012, ACS chemical biology.

Identifying mechanism-of-action targets for drugs and probes

J. Irwin, B. Shoichet, V. Setola, 2012, Proceedings of the National Academy of Sciences.

Reverse translation of adverse event reports paves the way for de-risking preclinical off-targets

W. DuMouchel, B. Shoichet, Eugen Lounkine, 2017, eLife.

Biodiversity of small molecules--a new perspective in screening set selection.

Anne Mai Wassermann, Eugen Lounkine, Meir Glick, 2013, Drug discovery today.

Dark chemical matter as a promising starting point for drug lead discovery.

Anne Mai Wassermann, Eugen Lounkine, Meir Glick, 2015, Nature chemical biology.

The Importance of Reverse Translation for Preclinical Off-Target Mitigation: Quantification and Mitigation of Biases in the FDA Adverse Event Reporting System

B. Shoichet, Eugen Lounkine, S. Whitebread, 2017, bioRxiv.

The Powers and Perils of Post-Marketing Data Analysis: Quantification and Mitigation of Biases in the FDA Adverse Event Reporting System

B. Shoichet, Eugen Lounkine, S. Whitebread, 2016 .

Gene-signature-derived IC50s/EC50s reflect the potency of causative upstream targets and downstream phenotypes

S. Hoersch, A. Schuffenhauer, E. Oakeley, 2020, Scientific Reports.

Gene-signatures predict biologically relevant dose-response potencies in phenotypic assays

S. Hoersch, A. Schuffenhauer, E. Oakeley, 2019, bioRxiv.

Translation of off-target effects: prediction of ADRs by integrated experimental and computational approach

J. Jenkins, Eugen Lounkine, S. Whitebread, 2014 .

Side Effects of Marketed Drugs: The Utility and Pitfalls of Pharmacovigilance

Eugen Lounkine, S. Whitebread, L. Urban, 2015 .

Construction of Drug‐Like Compounds by Markov Chains

Eugen Lounkine, Meir Glick, Eugene I. Shakhnovich, 2013 .

Document Embedding Centroids: New and Versatile Semantic Descriptors for Compounds

J. Jenkins, Eugen Lounkine, John P Santa Maria, 2020 .

Translational Value of Preclinical Safety Assessment: System Organ Class (SOC) Representation of Off‐Targets

Eugen Lounkine, S. Whitebread, L. Urban, 2015 .

The opportunities of mining historical and collective data in drug discovery.

Anne Mai Wassermann, Meir Glick, John W Davies, 2015, Drug discovery today.

Cheminformatics Tools for Analyzing and Designing Optimized Small-Molecule Collections and Libraries.

Mario Medvedovic, Eugen Lounkine, Marc Hafner, 2019, Cell chemical biology.

Cheminformatics tools for analyzing and designing optimized small molecule libraries

Mario Medvedovic, Eugen Lounkine, Marc Hafner, 2018, bioRxiv.

Discovery of Orally Active Inhibitors of Brahma Homolog (BRM)/SMARCA2 ATPase Activity for the Treatment of Brahma Related Gene 1 (BRG1)/SMARCA4-Mutant Cancers.

T. Hu, Eugen Lounkine, Tamara J. Gilbert, 2018, Journal of medicinal chemistry.

Computational methods for early predictive safety assessment from biological and chemical data

Meir Glick, Florian Nigsch, Ben Cornett, 2011, Expert opinion on drug metabolism & toxicology.

Molecular test systems for computational selectivity studies and systematic analysis of compound selectivity profiles.

Eugen Lounkine, Jürgen Bajorath, Dagmar Stumpfe, 2011, Methods in molecular biology.

A screening pattern recognition method finds new and divergent targets for drugs and natural products.

Anne Mai Wassermann, Eugen Lounkine, Meir Glick, 2014, ACS chemical biology.

Eugen Lounkine, Jürgen Bajorath, Lu Tan, 2008, J. Chem. Inf. Model..

Molecular Formal Concept Analysis for Compound Selectivity Profiling in Biologically Annotated Databases

Eugen Lounkine, Jürgen Bajorath, Dagmar Stumpfe, 2009, J. Chem. Inf. Model..

Topological Fragment Index for the Analysis of Molecular Substructures and Their Topological Environment in Active Compounds

Eugen Lounkine, Jürgen Bajorath, J. Bajorath, 2009, J. Chem. Inf. Model..

Formal concept analysis for the identification of molecular fragment combinations specific for active and highly potent compounds.

Eugen Lounkine, Jürgen Bajorath, Jens Auer, 2008, Journal of medicinal chemistry.

Core Trees and Consensus Fragment Sequences for Molecular Representation and Similarity Analysis

Eugen Lounkine, Jürgen Bajorath, J. Bajorath, 2008, J. Chem. Inf. Model..

Many Approved Drugs Have Bioactive Analogs With Different Target Annotations

J. Bajorath, Eugen Lounkine, Ye Hu, 2014, The AAPS Journal.

Evolution of Novartis' Small Molecule Screening Deck Design.

A. Schuffenhauer, Eugen Lounkine, N. Stiefl, 2020, Journal of medicinal chemistry.

Methods for Computer‐Aided Chemical Biology. Part 4: Selectivity Searching for Ion Channel Ligands and Mapping of Molecular Fragments as Selectivity Markers

Hanna Geppert, Eugen Lounkine, Jürgen Bajorath, 2009, Chemical biology & drug design.

Computational methods for the integration of biological activity and chemical space

Eugen Lounkine, Eugen Lounkine, 2009 .

CHEMOMETRIC APPLICATIONS OF NAÏVE BAYESIAN MODELS IN DRUG DISCOVERY

Eugen Lounkine, Meir Glick, Peter S. Kutchukian, 2013 .

Efficient search of chemical space: navigating from fragments to structurally diverse chemotypes.

Anne Mai Wassermann, Eugen Lounkine, Meir Glick, 2013, Journal of medicinal chemistry.

Improving the Search Performance of Extended Connectivity Fingerprints through Activity‐Oriented Feature Filtering and Application of a Bit‐Density‐Dependent Similarity Function

Eugen Lounkine, Jürgen Bajorath, Ye Hu, 2009, ChemMedChem.

RelACCS‐FP: A Structural Minimalist Approach to Fingerprint Design

Eugen Lounkine, Jürgen Bajorath, José Batista, 2008, Chemical biology & drug design.

Cheminformatics Tools for Analyzing and Designing Optimized Small-Molecule Collections and Libraries.

Nicholas A. Clark, Y. Wang, P. Sorger, 2019, Cell chemical biology.

SARANEA: A Freely Available Program To Mine Structure-Activity and Structure-Selectivity Relationship Information in Compound Data Sets

Anne Mai Wassermann, Eugen Lounkine, Mathias Wawer, 2010, J. Chem. Inf. Model..

Relevance of Feature Combinations for Similarity Searching Using General or Activity Class-Directed Molecular Fingerprints

Eugen Lounkine, Jürgen Bajorath, José Batista, 2009, J. Chem. Inf. Model..

Anne Mai Wassermann, Eugen Lounkine, Meir Glick, 2013, J. Chem. Inf. Model..

Discovery of Orally Active Inhibitors of Brahma Homolog (BRM)/SMARCA2 ATPase Activity for the Treatment of Brahma Related Gene 1 (BRG1)/SMARCA4-Mutant Cancers.

T. Hu, Eugen Lounkine, Tamara J. Gilbert, 2018, Journal of medicinal chemistry.

Random molecular fragment methods in computational medicinal chemistry.

Eugen Lounkine, Jürgen Bajorath, José Batista, 2008, Current medicinal chemistry.

Efficient search of chemical space: navigating from fragments to structurally diverse chemotypes.

Peter S. Kutchukian, M. Glick, Eugen Lounkine, 2013, Journal of medicinal chemistry.

Chemotography for multi-target SAR analysis in the context of biological pathways.

Eugen Lounkine, Meir Glick, Paula Petrone, 2012, Bioorganic & medicinal chemistry.

Fragment Formal Concept Analysis Accurately Classifies Compounds with Closely Related Biological Activities

Eugen Lounkine, Jürgen Bajorath, Felix A. Krüger, 2009, ChemMedChem.