Activity cliffs produced by single-atom modification of active compounds: Systematic identification and rationalization based on X-ray structures

Positional Analogue Scanning: An Effective Strategy for Multiparameter Optimization in Drug Design

(2020) Lewis D. Pennington et al.   JOURNAL OF MEDICINAL CHEMISTRY

Duality of activity cliffs in drug discovery

(2019) Jürgen Bajorath   Expert Opinion on Drug Discovery

Evolving Concept of Activity Cliffs

(2019) Dagmar Stumpfe et al.   ACS Omega

Application of Fluorine- And Nitrogen-Walk Approaches: Defining the Structural and Functional Diversity of 2-Phenylindole Class of CB1 Receptor Positive Allosteric Modulators

(2019) Sumanta Garai et al.   JOURNAL OF MEDICINAL CHEMISTRY

Composition and Topology of Activity Cliff Clusters Formed by Bioactive Compounds

(2014) Dagmar Stumpfe et al.   Journal of Chemical Information and Modeling

UniProt: a hub for protein information

(2014)   NUCLEIC ACIDS RESEARCH

Recent Progress in Understanding Activity Cliffs and Their Utility in Medicinal Chemistry

(2013) Dagmar Stumpfe et al.   JOURNAL OF MEDICINAL CHEMISTRY

ChEMBL: a large-scale bioactivity database for drug discovery

(2011) A. Gaulton et al.   NUCLEIC ACIDS RESEARCH

Cytoscape 2.8: new features for data integration and network visualization

(2010) M. E. Smoot et al.   BIOINFORMATICS

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

(2010) Mathias Wawer et al.   DRUG DISCOVERY TODAY

Medicinal Chemistry and the Molecular Operating Environment (MOE): Application of QSAR and Molecular Docking to Drug Discovery

(2008) Santiago Vilar et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY