List of works - Dagmar Stumpfe

A homogeneous fluorescence resonance energy transfer system for monitoring the activation of a protein switch in real time

scientific article

Activity Landscapes, Information Theory, and Structure - Activity Relationships

scientific article published on 27 February 2013

Activity cliff clusters as a source of structure-activity relationship information

scientific article published on 25 February 2015

Activity cliff networks for medicinal chemistry

scientific article

Activity profiles of analog series containing pan assay interference compounds

scholarly article in RSC Advances, vol. 7 no. 57, 2017

Advancing the activity cliff concept

scientific article published on 30 September 2013

Advancing the activity cliff concept, part II.

scientific article published on 18 March 2014

Analog series-based scaffolds: computational design and exploration of a new type of molecular scaffolds for medicinal chemistry

scientific article (publication date: December 2016)

Analysis Of Structure-Based Virtual Screening Studies And Characterization Of Identified Active Compounds ⬇️

scientific article published on April 1, 2012

Assessing the Confidence Level of Public Domain Compound Activity Data and the Impact of Alternative Potency Measurements on SAR Analysis ⬇️

scientific article published on November 14, 2011

Charting Biologically Relevant Spirocyclic Compound Space

scientific article

Compound pathway model to capture SAR progression: comparison of activity cliff-dependent and -independent pathways

scientific article

Comprehensive knowledge base of two- and three-dimensional activity cliffs for medicinal and computational chemistry

Computational Exploration of Molecular Scaffolds in Medicinal Chemistry

scientific article published on 3 February 2016

Computational Method for the Systematic Identification of Analog Series and Key Compounds Representing Series and Their Biological Activity Profiles

scientific article published on 8 August 2016

Computational design of new molecular scaffolds for medicinal chemistry, part II: generalization of analog series-based scaffolds

scientific article published on 30 November 2017

Computational polypharmacology analysis of the heat shock protein 90 interactome.

scientific article

Development of a Method To Consistently Quantify the Structural Distance between Scaffolds and To Assess Scaffold Hopping Potential ⬇️

scientific article published on October 7, 2011

Do medicinal chemists learn from activity cliffs? A systematic evaluation of cliff progression in evolving compound data sets

scientific article

Exploring Activity Cliffs in Medicinal Chemistry ⬇️

scientific article published on January 27, 2012

Frequency of occurrence and potency range distribution of activity cliffs in bioactive compounds

scientific article

Highly Promiscuous Small Molecules from Biological Screening Assays Include Many Pan-Assay Interference Compounds but Also Candidates for Polypharmacology

scientific article

Hit expansion through computational selectivity searching

scientific article published in January 2009

Identification of orthologous target pairs with shared active compounds and comparison of organism-specific activity patterns

scientific article published on 30 April 2015

Inhibitors of cathepsins K and S identified using the DynaMAD virtual screening algorithm

scientific article published in January 2010

Lessons learned from molecular scaffold analysis

scientific article

Lessons learned from the design of chemical space networks and opportunities for new applications

scientific article published on 5 March 2016

Ligand prediction from protein sequence and small molecule information using support vector machines and fingerprint descriptors

scientific article

Methods for computer-aided chemical biology. Part 3: analysis of structure-selectivity relationships through single- or dual-step selectivity searching and Bayesian classification

scientific article published on 9 May 2008

Methods for computer-aided chemical biology. Part 4: selectivity searching for ion channel ligands and mapping of molecular fragments as selectivity markers

scientific article

Molecular similarity in medicinal chemistry.

scientific article

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

scientific article published in January 2011

Monitoring global growth of activity cliff information over time and assessing activity cliff frequencies and distributions

scientific article

New chemotypes for wALADin1-like inhibitors of delta-aminolevulinic acid dehydratase from Wolbachia endobacteria

scientific article

Promiscuity of inhibitors of human protein kinases at varying data confidence levels and test frequencies

scholarly article in RSC Advances, vol. 7 no. 65, 2017

Quantifying the fingerprint descriptor dependence of structure-activity relationship information on a large scale

scientific article

Recent Advances in Scaffold Hopping

scientific article published on 21 December 2016

Recent progress in understanding activity cliffs and their utility in medicinal chemistry.

scientific article

Redundancy in two major compound databases

Scaffold Hopping Using Two-Dimensional Fingerprints: True Potential, Black Magic, or a Hopeless Endeavor? Guidelines for Virtual Screening ⬇️

scientific article published on August 12, 2010

Series of screening compounds with high hit rates for the exploration of multi-target activities and assay interference.

scientific article published on 5 January 2018

Structural diversity and potency range distribution of scaffolds from compounds active against current pharmaceutical targets

scientific article published on February 2015

Systematic analysis of structural and activity relationships between conventional hierarchical and analog series-based scaffolds

scholarly article in RSC Advances, vol. 7 no. 30, 2017

Systematic assessment of coordinated activity cliffs formed by kinase inhibitors and detailed characterization of activity cliff clusters and associated SAR information

scientific article published on 29 November 2014

Systematic assessment of scaffold hopping versus activity cliff formation across bioactive compound classes following a molecular hierarchy

scientific article published on May 2015

Systematic identification of target set-dependent activity cliffs

Targeting multifunctional proteins by virtual screening: structurally diverse cytohesin inhibitors with differentiated biological functions

scientific article

Towards a systematic assessment of assay interference: Identification of extensively tested compounds with high assay promiscuity

scientific article published on 17 August 2017

Virtual Compound Screening In Drug Discovery ⬇️

scientific article published on April 1, 2012

Visualization of Activity Landscapes and Chemogenomics Data

scientific article

X-ray-Structure-Based Identification of Compounds with Activity against Targets from Different Families and Generation of Templates for Multitarget Ligand Design

List of works by Dagmar Stumpfe

A homogeneous fluorescence resonance energy transfer system for monitoring the activation of a protein switch in real time

Activity Landscapes, Information Theory, and Structure - Activity Relationships

Activity cliff clusters as a source of structure-activity relationship information

Activity cliff networks for medicinal chemistry

Activity profiles of analog series containing pan assay interference compounds

Advancing the activity cliff concept

Advancing the activity cliff concept, part II.

Analog series-based scaffolds: computational design and exploration of a new type of molecular scaffolds for medicinal chemistry

Analysis Of Structure-Based Virtual Screening Studies And Characterization Of Identified Active Compounds ⬇️

Assessing the Confidence Level of Public Domain Compound Activity Data and the Impact of Alternative Potency Measurements on SAR Analysis ⬇️

Charting Biologically Relevant Spirocyclic Compound Space

Compound pathway model to capture SAR progression: comparison of activity cliff-dependent and -independent pathways

Comprehensive knowledge base of two- and three-dimensional activity cliffs for medicinal and computational chemistry

Computational Exploration of Molecular Scaffolds in Medicinal Chemistry

Computational Method for the Systematic Identification of Analog Series and Key Compounds Representing Series and Their Biological Activity Profiles

Computational design of new molecular scaffolds for medicinal chemistry, part II: generalization of analog series-based scaffolds

Computational polypharmacology analysis of the heat shock protein 90 interactome.

Development of a Method To Consistently Quantify the Structural Distance between Scaffolds and To Assess Scaffold Hopping Potential ⬇️

Do medicinal chemists learn from activity cliffs? A systematic evaluation of cliff progression in evolving compound data sets

Exploring Activity Cliffs in Medicinal Chemistry ⬇️

Frequency of occurrence and potency range distribution of activity cliffs in bioactive compounds

Highly Promiscuous Small Molecules from Biological Screening Assays Include Many Pan-Assay Interference Compounds but Also Candidates for Polypharmacology

Hit expansion through computational selectivity searching

Identification of orthologous target pairs with shared active compounds and comparison of organism-specific activity patterns

Inhibitors of cathepsins K and S identified using the DynaMAD virtual screening algorithm

Lessons learned from molecular scaffold analysis

Lessons learned from the design of chemical space networks and opportunities for new applications

Ligand prediction from protein sequence and small molecule information using support vector machines and fingerprint descriptors

Methods for computer-aided chemical biology. Part 3: analysis of structure-selectivity relationships through single- or dual-step selectivity searching and Bayesian classification

Methods for computer-aided chemical biology. Part 4: selectivity searching for ion channel ligands and mapping of molecular fragments as selectivity markers

Molecular similarity in medicinal chemistry.

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

Monitoring global growth of activity cliff information over time and assessing activity cliff frequencies and distributions

New chemotypes for wALADin1-like inhibitors of delta-aminolevulinic acid dehydratase from Wolbachia endobacteria

Promiscuity of inhibitors of human protein kinases at varying data confidence levels and test frequencies

Quantifying the fingerprint descriptor dependence of structure-activity relationship information on a large scale

Recent Advances in Scaffold Hopping

Recent progress in understanding activity cliffs and their utility in medicinal chemistry.

Redundancy in two major compound databases

Scaffold Hopping Using Two-Dimensional Fingerprints: True Potential, Black Magic, or a Hopeless Endeavor? Guidelines for Virtual Screening ⬇️

Series of screening compounds with high hit rates for the exploration of multi-target activities and assay interference.

Structural diversity and potency range distribution of scaffolds from compounds active against current pharmaceutical targets

Systematic analysis of structural and activity relationships between conventional hierarchical and analog series-based scaffolds

Systematic assessment of coordinated activity cliffs formed by kinase inhibitors and detailed characterization of activity cliff clusters and associated SAR information

Systematic assessment of scaffold hopping versus activity cliff formation across bioactive compound classes following a molecular hierarchy

Systematic identification of target set-dependent activity cliffs

Targeting multifunctional proteins by virtual screening: structurally diverse cytohesin inhibitors with differentiated biological functions

Towards a systematic assessment of assay interference: Identification of extensively tested compounds with high assay promiscuity

Virtual Compound Screening In Drug Discovery ⬇️

Visualization of Activity Landscapes and Chemogenomics Data

X-ray-Structure-Based Identification of Compounds with Activity against Targets from Different Families and Generation of Templates for Multitarget Ligand Design