DrugSpaceX: a large screenable and synthetically tractable database extending drug space

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

(2020) Daniel Probst et al.   Journal of Cheminformatics

ChEMBL-Likeness Score and Database GDBChEMBL

(2020) Sven Bühlmann et al.   Frontiers in Chemistry

An open-source drug discovery platform enables ultra-large virtual screens

(2020) Christoph Gorgulla et al.   NATURE

Evaluation of 3-Dimensionality in Approved and Experimental Drug Space

(2020) Kathleen E. Prosser et al.   ACS Medicinal Chemistry Letters

A medicinal chemistry perspective of drug repositioning: Recent advances and challenges in drug discovery

(2020) Thanigaimalai Pillaiyar et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

DDR1 role in fibrosis and its pharmacological targeting

(2019) Solange Moll et al.   BIOCHIMICA ET BIOPHYSICA ACTA-MOLECULAR CELL RESEARCH

Are We Opening the Door to a New Era of Medicinal Chemistry or Being Collapsed to a Chemical Singularity?

(2019) Yan A. Ivanenkov et al.   JOURNAL OF MEDICINAL CHEMISTRY

Medicinal Chemistry Aware Database GDBMedChem

(2019) Mahendra Awale et al.   Molecular Informatics

Deep learning enables rapid identification of potent DDR1 kinase inhibitors

(2019) Alex Zhavoronkov et al.   NATURE BIOTECHNOLOGY

Exploring drug space with ChemMaps.com

(2018) Alexandre Borrel et al.   BIOINFORMATICS

The hitchhiker’s guide to the chemical-biological galaxy

(2018) Giulia Opassi et al.   DRUG DISCOVERY TODAY

ZINClick v.18: Expanding Chemical Space of 1,2,3-Triazoles

(2018) Doriana Levré et al.   Journal of Chemical Information and Modeling

ChEMBL: towards direct deposition of bioassay data

(2018) David Mendez et al.   NUCLEIC ACIDS RESEARCH

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

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

(2016) Mahendra Awale et al.   Journal of Cheminformatics

The Cambridge Structural Database

(2016) Colin R. Groom et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

The Chemical Space Project

(2015) Jean-Louis Reymond   ACCOUNTS OF CHEMICAL RESEARCH

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

SCUBIDOO: A Large yet Screenable and Easily Searchable Database of Computationally Created Chemical Compounds Optimized toward High Likelihood of Synthetic Tractability

(2015) F. Chevillard et al.   Journal of Chemical Information and Modeling

Design of chemical space networks on the basis of Tversky similarity

(2015) Mengjun Wu et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Small Molecule Discoidin Domain Receptor Kinase Inhibitors and Potential Medical Applications

(2015) Yupeng Li et al.   JOURNAL OF MEDICINAL CHEMISTRY

BindingDB in 2015: A public database for medicinal chemistry, computational chemistry and systems pharmacology

(2015) Michael K. Gilson et al.   NUCLEIC ACIDS RESEARCH

Oral Druggable Space beyond the Rule of 5: Insights from Drugs and Clinical Candidates

(2014) Bradley Croy Doak et al.   CHEMISTRY & BIOLOGY

Structural Mechanisms Determining Inhibition of the Collagen Receptor DDR1 by Selective and Multi-Targeted Type II Kinase Inhibitors

(2014) Peter Canning et al.   JOURNAL OF MOLECULAR BIOLOGY

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

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

Quantifying the chemical beauty of drugs

(2012) G. Richard Bickerton et al.   Nature Chemistry

TIN − A Combinatorial Compound Collection of Synthetically Feasible Multicomponent Synthesis Products

(2011) Kristl V. Dorschner et al.   Journal of Chemical Information and Modeling

Applying Medicinal Chemistry Transformations and Multiparameter Optimization to Guide the Search for High-Quality Leads and Candidates

(2011) Matthew Segall et al.   Journal of Chemical Information and Modeling

Drug- and Lead-likeness, Target Class, and Molecular Diversity Analysis of 7.9 Million Commercially Available Organic Compounds Provided by 29 Suppliers

(2010) Alexander Chuprina et al.   Journal of Chemical Information and Modeling

Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions

(2009) Peter Ertl et al.   Journal of Cheminformatics

ChemGPS-NPWeb: chemical space navigation online

(2008) Josefin Rosén et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN