List of works - Anne Mai Wassermann

A computational method to facilitate structure-activity relationship transfer.

scientific article

A data mining method to facilitate SAR transfer

scientific article

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

scientific article

Advances in Computational Medicinal Chemistry: Matched Molecular Pair Analysis

Amine promiscuity and toxicology analysis

scientific article published on 29 November 2016

Application of Support Vector Machine-Based Ranking Strategies to Search for Target-Selective Compounds ⬇️

scientific article published on January 1, 2011

BindingDB and ChEMBL: online compound databases for drug discovery

scientific article published on 21 April 2011

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

scientific article

Bioturbo similarity searching: combining chemical and biological similarity to discover structurally diverse bioactive molecules

scientific article

CHEMGENIE: integration of chemogenomics data for applications in chemical biology

scientific article published on 14 September 2017

Chemical substitutions that introduce activity cliffs across different compound classes and biological targets

scientific article

Composition and applications of focus libraries to phenotypic assays

scientific article

Computational analysis of multi-target structure-activity relationships to derive preference orders for chemical modifications toward target selectivity

scientific article published in June 2010

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

scientific article published on 19 October 2015

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

scientific article

Deorphanization strategies for dark chemical matter

scientific article

Design of multitarget activity landscapes that capture hierarchical activity cliff distributions

scientific article

Directed R-Group Combination Graph: A Methodology To Uncover Structure–Activity Relationship Patterns in a Series of Analogues ⬇️

scientific article published on January 27, 2012

Experimental design strategy: weak reinforcement leads to increased hit rates and enhanced chemical diversity

scientific article

Graph Mining for SAR Transfer Series ⬇️

scientific article published on April 3, 2012

Identification of descriptors capturing compound class-specific features by mutual information analysis

scientific article published on 20 October 2010

Information Entropic Functions for Molecular Descriptor Profiling ⬇️

scientific article published on January 1, 2012

Iterative Shannon Entropy - a Methodology to Quantify the Information Content of Value Range Dependent Data Distributions. Application to Descriptor and Compound Selectivity Profiling

scientific article

Large-Scale Exploration of Bioisosteric Replacements on the Basis of Matched Molecular Pairs ⬇️

scientific article published on March 1, 2011

Ligand prediction for orphan targets using support vector machines and various target-ligand kernels is dominated by nearest neighbor effects

scientific article published on October 2009

Potency-directed similarity searching using support vector machines

scientific article published on 29 November 2010

Potency-directed similarity searching using support vector machines.

scientific article

Public Domain HTS Fingerprints: Design and Evaluation of Compound Bioactivity Profiles from PubChem's Bioassay Repository

scientific article published on 14 January 2016

REPROVIS-DB: A Benchmark System for Ligand-Based Virtual Screening Derived from Reproducible Prospective Applications ⬇️

scientific article published on September 26, 2011

SAR matrices: automated extraction of information-rich SAR tables from large compound data sets

scientific article

SARANEA: a freely available program to mine structure-activity and structure-selectivity relationship information in compound data sets

scientific article

Searching for target-selective compounds using different combinations of multiclass support vector machine ranking methods, kernel functions, and fingerprint descriptors

scientific article published in March 2009

Structure-activity relationship analysis on the basis of matched molecular pairs

scientific article

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

scientific article

The Identification of Pivotal Transcriptional Factors Mediating Cell Responses To Drugs With Drug-Induced Liver Injury Liabilities

scientific article published on 2 November 2017

The opportunities of mining historical and collective data in drug discovery

scientific article

List of works by Anne Mai Wassermann

A computational method to facilitate structure-activity relationship transfer.

A data mining method to facilitate SAR transfer

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

Advances in Computational Medicinal Chemistry: Matched Molecular Pair Analysis

Amine promiscuity and toxicology analysis

Application of Support Vector Machine-Based Ranking Strategies to Search for Target-Selective Compounds ⬇️

BindingDB and ChEMBL: online compound databases for drug discovery

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

Bioturbo similarity searching: combining chemical and biological similarity to discover structurally diverse bioactive molecules

CHEMGENIE: integration of chemogenomics data for applications in chemical biology

Chemical substitutions that introduce activity cliffs across different compound classes and biological targets

Composition and applications of focus libraries to phenotypic assays

Computational analysis of multi-target structure-activity relationships to derive preference orders for chemical modifications toward target selectivity

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

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

Deorphanization strategies for dark chemical matter

Design of multitarget activity landscapes that capture hierarchical activity cliff distributions

Directed R-Group Combination Graph: A Methodology To Uncover Structure–Activity Relationship Patterns in a Series of Analogues ⬇️

Experimental design strategy: weak reinforcement leads to increased hit rates and enhanced chemical diversity

Graph Mining for SAR Transfer Series ⬇️

Identification of descriptors capturing compound class-specific features by mutual information analysis

Information Entropic Functions for Molecular Descriptor Profiling ⬇️

Iterative Shannon Entropy - a Methodology to Quantify the Information Content of Value Range Dependent Data Distributions. Application to Descriptor and Compound Selectivity Profiling

Large-Scale Exploration of Bioisosteric Replacements on the Basis of Matched Molecular Pairs ⬇️

Ligand prediction for orphan targets using support vector machines and various target-ligand kernels is dominated by nearest neighbor effects

Potency-directed similarity searching using support vector machines

Potency-directed similarity searching using support vector machines.

Public Domain HTS Fingerprints: Design and Evaluation of Compound Bioactivity Profiles from PubChem's Bioassay Repository

REPROVIS-DB: A Benchmark System for Ligand-Based Virtual Screening Derived from Reproducible Prospective Applications ⬇️

SAR matrices: automated extraction of information-rich SAR tables from large compound data sets

SARANEA: a freely available program to mine structure-activity and structure-selectivity relationship information in compound data sets

Searching for target-selective compounds using different combinations of multiclass support vector machine ranking methods, kernel functions, and fingerprint descriptors

Structure-activity relationship analysis on the basis of matched molecular pairs

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

The Identification of Pivotal Transcriptional Factors Mediating Cell Responses To Drugs With Drug-Induced Liver Injury Liabilities

The opportunities of mining historical and collective data in drug discovery