Visualization of very large high-dimensional data sets as minimum spanning trees

BPG: Seamless, automated and interactive visualization of scientific data

(2019) Christine P’ng et al.   BMC BIOINFORMATICS

Exploring the GDB-13 chemical space using deep generative models

(2019) Josep Arús-Pous et al.   Journal of Cheminformatics

Co-regulation map of the human proteome enables identification of protein functions

(2019) Georg Kustatscher et al.   NATURE BIOTECHNOLOGY

SmilesDrawer: Parsing and Drawing SMILES-Encoded Molecular Structures Using Client-Side JavaScript

(2018) Daniel Probst et al.   Journal of Chemical Information and Modeling

Comprehensive Analysis of Alternative Splicing Across Tumors from 8,705 Patients

(2018) André Kahles et al.   CANCER CELL

GrapeTree: visualization of core genomic relationships among 100,000 bacterial pathogens

(2018) Zhemin Zhou et al.   GENOME RESEARCH

Polypharmacology Browser PPB2: Target Prediction Combining Nearest Neighbors with Machine Learning

(2018) Mahendra Awale et al.   Journal of Chemical Information and Modeling

A probabilistic molecular fingerprint for big data settings

(2018) Daniel Probst et al.   Journal of Cheminformatics

WebMolCS: A Web-Based Interface for Visualizing Molecules in Three-Dimensional Chemical Spaces

(2017) Mahendra Awale et al.   Journal of Chemical Information and Modeling

Fragment Database FDB-17

(2017) Ricardo Visini et al.   Journal of Chemical Information and Modeling

DrugBank 5.0: a major update to the DrugBank database for 2018

(2017) David S Wishart et al.   NUCLEIC ACIDS RESEARCH

The ChEMBL database in 2017

(2016) Anna Gaulton et al.   NUCLEIC ACIDS RESEARCH

Web-based 3D-visualization of the DrugBank chemical space

(2016) Mahendra Awale et al.   Journal of Cheminformatics

PDB-Explorer: a web-based interactive map of the protein data bank in shape space

(2015) Xian Jin et al.   BMC BIOINFORMATICS

Similarity Mapplet: Interactive Visualization of the Directory of Useful Decoys and ChEMBL in High Dimensional Chemical Spaces

(2015) Mahendra Awale et al.   Journal of Chemical Information and Modeling

Electronic spectra from TDDFT and machine learning in chemical space

(2015) Raghunathan Ramakrishnan et al.   JOURNAL OF CHEMICAL PHYSICS

Why is Tanimoto index an appropriate choice for fingerprint-based similarity calculations?

(2015) Dávid Bajusz et al.   Journal of Cheminformatics

Big Data: Astronomical or Genomical?

(2015) Zachary D. Stephens et al.   PLOS BIOLOGY

Atom Pair 2D-Fingerprints Perceive 3D-Molecular Shape and Pharmacophores for Very Fast Virtual Screening of ZINC and GDB-17

(2014) Mahendra Awale et al.   Journal of Chemical Information and Modeling

Big data in biomedicine

(2013) Fabricio F. Costa   DRUG DISCOVERY TODAY

Big-Data Visualization

(2013) Daniel Keim et al.   IEEE COMPUTER GRAPHICS AND APPLICATIONS

MQN-Mapplet: Visualization of Chemical Space with Interactive Maps of DrugBank, ChEMBL, PubChem, GDB-11, and GDB-13

(2013) Mahendra Awale et al.   Journal of Chemical Information and Modeling

The Cancer Genome Atlas Pan-Cancer analysis project

(2013) John N Weinstein et al.   NATURE GENETICS

Detection of Low Abundance RNA Molecules in Individual Cells by Flow Cytometry

(2013) Mary Beth Hanley et al.   PLoS One

Open-source platform to benchmark fingerprints for ligand-based virtual screening

(2013) Sereina Riniker et al.   Journal of Cheminformatics

Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17

(2012) Lars Ruddigkeit et al.   Journal of Chemical Information and Modeling

Changing the Equation on Scientific Data Visualization

(2011) P. Fox et al.   SCIENCE

Extended-Connectivity Fingerprints

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

Quantitative Analysis of Culture Using Millions of Digitized Books

(2010) J.-B. Michel et al.   SCIENCE