One molecular fingerprint to rule them all: drugs, biomolecules, and the metabolome
Published 2020 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
One molecular fingerprint to rule them all: drugs, biomolecules, and the metabolome
Authors
Keywords
-
Journal
Journal of Cheminformatics
Volume 12, Issue 1, Pages -
Publisher
Springer Science and Business Media LLC
Online
2020-06-12
DOI
10.1186/s13321-020-00445-4
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Flexibility in early drug discovery: focus on the beyond-Rule-of-5 chemical space
- (2020) Giulia Caron et al. DRUG DISCOVERY TODAY
- SciPy 1.0: fundamental algorithms for scientific computing in Python
- (2020) Pauli Virtanen et al. NATURE METHODS
- Visualization of very large high-dimensional data sets as minimum spanning trees
- (2020) Daniel Probst et al. Journal of Cheminformatics
- PubChem and ChEMBL beyond Lipinski
- (2019) Alice Capecchi et al. Molecular Informatics
- Antimicrobial Peptide Dendrimer Chimera
- (2019) Thissa Siriwardena et al. HELVETICA CHIMICA ACTA
- Why Some Targets Benefit from beyond Rule of Five Drugs
- (2019) Megan Egbert et al. JOURNAL OF MEDICINAL CHEMISTRY
- Populating Chemical Space with Peptides Using a Genetic Algorithm
- (2019) Alice Capecchi et al. Journal of Chemical Information and Modeling
- Optimizing Antimicrobial Peptide Dendrimers in Chemical Space
- (2018) Thissa N. Siriwardena et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Identification of potent and selective small molecule inhibitors of the cation channel TRPM4
- (2018) Lijo Cherian Ozhathil et al. BRITISH JOURNAL OF PHARMACOLOGY
- An antimicrobial bicyclic peptide from chemical space against multidrug resistant Gram-negative bacteria
- (2018) Ivan Di Bonaventura et al. CHEMICAL COMMUNICATIONS
- Special Issue: Cheminformatics in Drug Discovery
- (2018) Andreas Bender et al. ChemMedChem
- Polypharmacology Browser PPB2: Target Prediction Combining Nearest Neighbors with Machine Learning
- (2018) Mahendra Awale et al. Journal of Chemical Information and Modeling
- UniProt: a worldwide hub of protein knowledge
- (2018) NUCLEIC ACIDS RESEARCH
- A probabilistic molecular fingerprint for big data settings
- (2018) Daniel Probst et al. Journal of Cheminformatics
- DrugBank 5.0: a major update to the DrugBank database for 2018
- (2017) David S Wishart et al. NUCLEIC ACIDS RESEARCH
- HMDB 4.0: the human metabolome database for 2018
- (2017) David S Wishart et al. NUCLEIC ACIDS RESEARCH
- Chemical space guided discovery of antimicrobial bridged bicyclic peptides against Pseudomonas aeruginosa and its biofilms
- (2017) Ivan Di Bonaventura et al. Chemical Science
- The ChEMBL database in 2017
- (2016) Anna Gaulton et al. NUCLEIC ACIDS RESEARCH
- PDB-Explorer: a web-based interactive map of the protein data bank in shape space
- (2015) Xian Jin et al. BMC BIOINFORMATICS
- Get Your Atoms in Order—An Open-Source Implementation of a Novel and Robust Molecular Canonicalization Algorithm
- (2015) Nadine Schneider et al. Journal of Chemical Information and Modeling
- Stereoselective virtual screening of the ZINC database using atom pair 3D-fingerprints
- (2015) Mahendra Awale et al. Journal of Cheminformatics
- Overview of Friedman’s Test and Post-hoc Analysis
- (2014) Dulce G. Pereira et al. COMMUNICATIONS IN STATISTICS-SIMULATION AND COMPUTATION
- 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
- JSME: a free molecule editor in JavaScript
- (2013) Bruno Bienfait et al. Journal of Cheminformatics
- Open-source platform to benchmark fingerprints for ligand-based virtual screening
- (2013) Sereina Riniker et al. Journal of Cheminformatics
- Recognizing Pitfalls in Virtual Screening: A Critical Review
- (2012) Thomas Scior et al. Journal of Chemical Information and Modeling
- Extended-Connectivity Fingerprints
- (2010) David Rogers et al. Journal of Chemical Information and Modeling
- Maximum Unbiased Validation (MUV) Data Sets for Virtual Screening Based on PubChem Bioactivity Data
- (2009) Sebastian G. Rohrer et al. Journal of Chemical Information and Modeling
Publish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn MoreBecome a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get Started