Visual Analysis of Biological Activity Data with Scaffold Hunter

Mining collections of compounds with Screening Assistant 2

(2013) Vincent Guilloux et al.   Journal of Cheminformatics

SAR Matrices: Automated Extraction of Information-Rich SAR Tables from Large Compound Data Sets

(2012) Anne Mai Wassermann et al.   Journal of Chemical Information and Modeling

Biologically Relevant Chemical Space Navigator: From Patent and Structure–Activity Relationship Analysis to Library Acquisition and Design

(2012) Obdulia Rabal et al.   Journal of Chemical Information and Modeling

Introducing the LASSO Graph for Compound Data Set Representation and Structure–Activity Relationship Analysis

(2012) Disha Gupta-Ostermann et al.   JOURNAL OF MEDICINAL CHEMISTRY

Nonlinear dimensionality reduction and mapping of compound libraries for drug discovery

(2012) Michael Reutlinger et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

SARConnect: A Tool to Interrogate the Connectivity Between Proteins, Chemical Structures and Activity Data

(2012) Mats Eriksson et al.   Molecular Informatics

CheS-Mapper - Chemical Space Mapping and Visualization in 3D

(2012) Martin Gütlein et al.   Journal of Cheminformatics

Combining Horizontal and Vertical Substructure Relationships in Scaffold Hierarchies for Activity Prediction

(2011) Ye Hu et al.   Journal of Chemical Information and Modeling

Mining for Bioactive Scaffolds with Scaffold Networks: Improved Compound Set Enrichment from Primary Screening Data

(2011) Thibault Varin et al.   Journal of Chemical Information and Modeling

Bioactivity-Guided Navigation of Chemical Space

(2010) Robin S. Bon et al.   ACCOUNTS OF CHEMICAL RESEARCH

A Scaffold-Tree-Merging Strategy for Prospective Bioactivity Annotation of γ-Pyrones

(2010) Stefan Wetzel et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

(2010) Eugen Lounkine et al.   Journal of Chemical Information and Modeling

Similarity−Potency Trees: A Method to Search for SAR Information in Compound Data Sets and Derive SAR Rules

(2010) Mathias Wawer et al.   Journal of Chemical Information and Modeling

Rationalizing Three-Dimensional Activity Landscapes and the Influence of Molecular Representations on Landscape Topology and the Formation of Activity Cliffs

(2010) Lisa Peltason et al.   Journal of Chemical Information and Modeling

Scaffold Explorer: An Interactive Tool for Organizing and Mining Structure−Activity Data Spanning Multiple Chemotypes

(2010) Dimitris K. Agrafiotis et al.   JOURNAL OF MEDICINAL CHEMISTRY

Enhanced SAR Maps: Expanding the Data Rendering Capabilities of a Popular Medicinal Chemistry Tool

(2009) Jeremy Kolpak et al.   Journal of Chemical Information and Modeling

Interactive exploration of chemical space with Scaffold Hunter

(2009) Stefan Wetzel et al.   Nature Chemical Biology

Staring off into chemical space

(2009) John J Irwin   Nature Chemical Biology

Structure−Activity Relationship Anatomy by Network-like Similarity Graphs and Local Structure−Activity Relationship Indices

(2008) Mathias Wawer et al.   JOURNAL OF MEDICINAL CHEMISTRY