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

The Chemical Space Project

(2015) Jean-Louis Reymond   ACCOUNTS OF CHEMICAL RESEARCH

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

MONA 2: A Light Cheminformatics Platform for Interactive Compound Library Processing

(2015) Matthias Hilbig et al.   Journal of Chemical Information and Modeling

DataWarrior: An Open-Source Program For Chemistry Aware Data Visualization And Analysis

(2015) Thomas Sander et al.   Journal of Chemical Information and Modeling

Synergy Maps: exploring compound combinations using network-based visualization

(2015) Richard Lewis et al.   Journal of Cheminformatics

Multidimensional De Novo Design Reveals 5-HT2BReceptor-Selective Ligands

(2014) Tiago Rodrigues et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

BalestraWeb: efficient online evaluation of drug-target interactions

(2014) M. C. Cobanoglu et al.   BIOINFORMATICS

Chemical Data Visualization and Analysis with Incremental Generative Topographic Mapping: Big Data Challenge

(2014) Héléna A. Gaspar et al.   Journal of Chemical Information and Modeling

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

SuperPred: update on drug classification and target prediction

(2014) Janette Nickel et al.   NUCLEIC ACIDS RESEARCH

Expanding the fragrance chemical space for virtual screening

(2014) Lars Ruddigkeit et al.   Journal of Cheminformatics

Molpher: a software framework for systematic chemical space exploration

(2014) David Hoksza et al.   Journal of Cheminformatics

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

Exploring the Biologically Relevant Chemical Space for Drug Discovery

(2013) Zhi-Luo Deng et al.   Journal of Chemical Information and Modeling

SMIfp (SMILES fingerprint) Chemical Space for Virtual Screening and Visualization of Large Databases of Organic Molecules

(2013) Julian Schwartz et al.   Journal of Chemical Information and Modeling

Progress in the Visualization and Mining of Chemical and Target Spaces

(2013) José L. Medina-Franco et al.   Molecular Informatics

Cluster analysis of the DrugBank chemical space using molecular quantum numbers

(2012) Mahendra Awale et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Charting, Navigating, and Populating Natural Product Chemical Space for Drug Discovery

(2012) Hugo Lachance et al.   JOURNAL OF MEDICINAL CHEMISTRY

The Molecule Cloud - compact visualization of large collections of molecules

(2012) Peter Ertl et al.   Journal of Cheminformatics

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

(2012) Martin Gütlein et al.   Journal of Cheminformatics

Neighborhood-Preserving Visualization of Adaptive Structure-Activity Landscapes: Application to Drug Discovery

(2011) Michael Reutlinger et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Visualization of Molecular Fingerprints

(2011) John R. Owen et al.   Journal of Chemical Information and Modeling

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

Visual Characterization and Diversity Quantification of Chemical Libraries: 1. Creation of Delimited Reference Chemical Subspaces

(2011) Vincent Le Guilloux et al.   Journal of Chemical Information and Modeling

Self-Organizing Maps for In Silico Screening and Data Visualization

(2011) Daniela Digles et al.   Molecular Informatics

Cheminformatics approaches to analyze diversity in compound screening libraries

(2010) Lakshmi B Akella et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

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

A Searchable Map of PubChem

(2010) Ruud van Deursen et al.   Journal of Chemical Information and Modeling

DrugBank 3.0: a comprehensive resource for 'Omics' research on drugs

(2010) C. Knox et al.   NUCLEIC ACIDS RESEARCH

Chemical space as a source for new drugs

(2010) Jean-Louis Reymond et al.   MedChemComm

Classification of Organic Molecules by Molecular Quantum Numbers

(2009) Kong T. Nguyen et al.   ChemMedChem

Computational mapping tools for drug discovery

(2009) Yan A. Ivanenkov et al.   DRUG DISCOVERY TODAY

Chemoinformatic Analysis of Combinatorial Libraries, Drugs, Natural Products, and Molecular Libraries Small Molecule Repository

(2009) Narender Singh et al.   Journal of Chemical Information and Modeling

Characterization of Activity Landscapes Using 2D and 3D Similarity Methods:Consensus Activity Cliffs

(2009) Jose L. Medina-Franco et al.   Journal of Chemical Information and Modeling

Novel Chemical Space Exploration via Natural Products

(2009) Josefin Rosén et al.   JOURNAL OF MEDICINAL CHEMISTRY

Interactive exploration of chemical space with Scaffold Hunter

(2009) Stefan Wetzel et al.   Nature Chemical Biology

Visualization of the Chemical Space in Drug Discovery

(2008) Jose Medina-Franco et al.   Current Computer-Aided Drug Design