Activity Landscapes, Information Theory, and Structure - Activity Relationships

On promiscuity, changing environments and the possibility of replaying the molecular tape of life

(2012) Jose M. Sanchez-Ruiz   BIOCHEMICAL JOURNAL

Polypharmacology in Drug Discovery

(2012) F Innocenti   CLINICAL PHARMACOLOGY & THERAPEUTICS

Modeling of activity landscapes for drug discovery

(2012) Jürgen Bajorath   Expert Opinion on Drug Discovery

Virtual compound screening in drug discovery

(2012) Dagmar Stumpfe et al.   Future Medicinal Chemistry

Analysis of structure-based virtual screening studies and characterization of identified active compounds

(2012) Peter Ripphausen et al.   Future Medicinal Chemistry

MMP-Cliffs: Systematic Identification of Activity Cliffs on the Basis of Matched Molecular Pairs

(2012) Xiaoying Hu et al.   Journal of Chemical Information and Modeling

ZINC: A Free Tool to Discover Chemistry for Biology

(2012) John J. Irwin et al.   Journal of Chemical Information and Modeling

Exploring Activity Cliffs in Medicinal Chemistry

(2012) Dagmar Stumpfe et al.   JOURNAL OF MEDICINAL CHEMISTRY

Chemical genetic discovery of targets and anti-targets for cancer polypharmacology

(2012) Arvin C. Dar et al.   NATURE

Exploring structure-activity data using the landscape paradigm

(2012) Rajarshi Guha   Wiley Interdisciplinary Reviews-Computational Molecular Science

Comprehensive Analysis of Single- and Multi-Target Activity Cliffs Formed by Currently Available Bioactive Compounds

(2011) Anne M. Wassermann et al.   Chemical Biology & Drug Design

State-of-the-art in ligand-based virtual screening

(2011) Peter Ripphausen et al.   DRUG DISCOVERY TODAY

Classification of scaffold-hopping approaches

(2011) Hongmao Sun et al.   DRUG DISCOVERY TODAY

Multitarget Structure–Activity Relationships Characterized by Activity-Difference Maps and Consensus Similarity Measure

(2011) José L. Medina-Franco et al.   Journal of Chemical Information and Modeling

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

(2011) Ruifang Li et al.   Journal of Chemical Information and Modeling

Lessons Learned from Molecular Scaffold Analysis

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

From Activity Cliffs to Activity Ridges: Informative Data Structures for SAR Analysis

(2011) Martin Vogt et al.   Journal of Chemical Information and Modeling

Local Structural Changes, Global Data Views: Graphical Substructure−Activity Relationship Trailing

(2011) Mathias Wawer et al.   JOURNAL OF MEDICINAL CHEMISTRY

Current Trends in Ligand-Based Virtual Screening: Molecular Representations, Data Mining Methods, New Application Areas, and Performance Evaluation

(2010) Hanna Geppert 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

Polypharmacology Directed Compound Data Mining: Identification of Promiscuous Chemotypes with Different Activity Profiles and Comparison to Approved Drugs

(2010) Ye Hu et al.   Journal of Chemical Information and Modeling

Extended-Connectivity Fingerprints

(2010) David Rogers et al.   Journal of Chemical Information and Modeling

Activity Landscape Representations for Structure−Activity Relationship Analysis

(2010) Anne Mai Wassermann et al.   JOURNAL OF MEDICINAL CHEMISTRY

Quo Vadis, Virtual Screening? A Comprehensive Survey of Prospective Applications

(2010) Peter Ripphausen et al.   JOURNAL OF MEDICINAL CHEMISTRY

Global assessment of scaffold hopping potential for current pharmaceutical targets

(2010) Ye Hu et al.   MedChemComm

ChEMBL. An interview with John Overington, team leader, chemogenomics at the European Bioinformatics Institute Outstation of the European Molecular Biology Laboratory (EMBL-EBI)

(2009) Wendy A. Warr   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Structure−Activity Landscape Index:  Identifying and Quantifying Activity Cliffs

(2008) Rajarshi Guha et al.   Journal of Chemical Information and Modeling

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

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