PubChem structure–activity relationship (SAR) clusters

Database resources of the National Center for Biotechnology Information

(2013)   NUCLEIC ACIDS RESEARCH

PubChem BioAssay: 2014 update

(2013) Yanli Wang et al.   NUCLEIC ACIDS RESEARCH

PubChem3D: conformer ensemble accuracy

(2013) Sunghwan Kim et al.   Journal of Cheminformatics

Effects of multiple conformers per compound upon 3-D similarity search and bioassay data analysis

(2012) Sunghwan Kim et al.   Journal of Cheminformatics

Imidazo[1,5-a]quinoxalines as irreversible BTK inhibitors for the treatment of rheumatoid arthritis

(2011) Kyung-Hee Kim et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Carbonic anhydrase inhibitors and activators for novel therapeutic applications

(2011) Claudiu T Supuran   Future Medicinal Chemistry

Activity-Aware Clustering of High Throughput Screening Data and Elucidation of Orthogonal Structure–Activity Relationships

(2011) Eugen Lounkine et al.   Journal of Chemical Information and Modeling

Large-Scale Learning of Structure−Activity Relationships Using a Linear Support Vector Machine and Problem-Specific Metrics

(2011) Georg Hinselmann et al.   Journal of Chemical Information and Modeling

Fenretinide Derivatives Act as Disrupters of Interactions of Serum Retinol Binding Protein (sRBP) with Transthyretin and the sRBP Receptor

(2011) José Angel Campos-Sandoval et al.   JOURNAL OF MEDICINAL CHEMISTRY

Chemical Structural Novelty: On-Targets and Off-Targets

(2011) Emmanuel R. Yera et al.   JOURNAL OF MEDICINAL CHEMISTRY

Cyclopropyl and Isopropyl Derivatives of 11-cisand 9-cisRetinals at C-9 and C-13: Subtle Steric Differences with Major Effects on Ligand Efficacy in Rhodopsin

(2011) Willem J. deGrip et al.   JOURNAL OF NATURAL PRODUCTS

PubChem's BioAssay Database

(2011) Y. Wang et al.   NUCLEIC ACIDS RESEARCH

The MetaCyc database of metabolic pathways and enzymes and the BioCyc collection of pathway/genome databases

(2011) R. Caspi et al.   NUCLEIC ACIDS RESEARCH

ChEMBL: a large-scale bioactivity database for drug discovery

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

PubChem3D: Conformer generation

(2011) Evan E Bolton et al.   Journal of Cheminformatics

PubChem3D: a new resource for scientists

(2011) Evan E Bolton et al.   Journal of Cheminformatics

PubChem3D: Similar conformers

(2011) Evan E Bolton et al.   Journal of Cheminformatics

PubChem3D: Diversity of shape

(2011) Evan E Bolton et al.   Journal of Cheminformatics

PubChem3D: Shape compatibility filtering using molecular shape quadrupoles

(2011) Sunghwan Kim et al.   Journal of Cheminformatics

PubChem3D: Biologically relevant 3-D similarity

(2011) Sunghwan Kim et al.   Journal of Cheminformatics

Cytoscape 2.8: new features for data integration and network visualization

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

Functionalized aurones as inducers of NAD(P)H:quinone oxidoreductase 1 that activate AhR/XRE and Nrf2/ARE signaling pathways: Synthesis, evaluation and SAR

(2010) Chong-Yew Lee et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Molecular Shape and Medicinal Chemistry: A Perspective

(2010) Anthony Nicholls et al.   JOURNAL OF MEDICINAL CHEMISTRY

The Cone-specific visual cycle

(2010) Jin-Shan Wang et al.   PROGRESS IN RETINAL AND EYE RESEARCH

Modeling of the Aryl Hydrocarbon Receptor (AhR) Ligand Binding Domain and Its Utility in Virtual Ligand Screening to Predict New AhR Ligands

(2009) William H. Bisson et al.   JOURNAL OF MEDICINAL CHEMISTRY

An overview of the PubChem BioAssay resource

(2009) Yanli Wang et al.   NUCLEIC ACIDS RESEARCH

The NCBI BioSystems database

(2009) Lewis Y. Geer et al.   NUCLEIC ACIDS RESEARCH

PubChem: a public information system for analyzing bioactivities of small molecules

(2009) Y. Wang et al.   NUCLEIC ACIDS RESEARCH

The aryl hydrocarbon receptor cross-talks with multiple signal transduction pathways

(2008) Alvaro Puga et al.   BIOCHEMICAL PHARMACOLOGY

Multiple protein structures and multiple ligands: effects on the apparent goodness of virtual screening results

(2008) Robert P. Sheridan et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Modulating G-Protein Coupled Receptor/G-Protein Signal Transduction by Small Molecules Suggested by Virtual Screening

(2008) Christina M. Taylor et al.   JOURNAL OF MEDICINAL CHEMISTRY

The Search for Endogenous Activators of the Aryl Hydrocarbon Receptor

(2007) Linh P. Nguyen et al.   CHEMICAL RESEARCH IN TOXICOLOGY