Computational advances in combating colloidal aggregation in drug discovery
Published 2019 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Computational advances in combating colloidal aggregation in drug discovery
Authors
Keywords
-
Journal
Nature Chemistry
Volume 11, Issue 5, Pages 402-418
Publisher
Springer Science and Business Media LLC
Online
2019-04-16
DOI
10.1038/s41557-019-0234-9
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Hit Dexter: A Machine-Learning Model for the Prediction of Frequent Hitters
- (2018) Conrad Stork et al. ChemMedChem
- The rise of deep learning in drug discovery
- (2018) Hongming Chen et al. DRUG DISCOVERY TODAY
- De Novo Design of Bioactive Small Molecules by Artificial Intelligence
- (2018) Daniel Merk et al. Molecular Informatics
- Colloidal aggregation: From screening nuisance to formulation nuance
- (2018) Ahil N. Ganesh et al. Nano Today
- Machine intelligence decrypts β-lapachone as an allosteric 5-lipoxygenase inhibitor
- (2018) Tiago Rodrigues et al. Chemical Science
- Investigating the behavior of published PAINS alerts using a pharmaceutical company dataset
- (2018) Lewis R. Vidler et al. ACS Medicinal Chemistry Letters
- Planning chemical syntheses with deep neural networks and symbolic AI
- (2018) Marwin H. S. Segler et al. NATURE
- Active learning for computational chemogenomics
- (2017) Daniel Reker et al. Future Medicinal Chemistry
- Phantom PAINS: Problems with the Utility of Alerts for Pan-Assay INterference CompoundS
- (2017) Stephen J. Capuzzi et al. Journal of Chemical Information and Modeling
- Comment on The Ecstasy and Agony of Assay Interference Compounds
- (2017) Peter W. Kenny Journal of Chemical Information and Modeling
- NMR Methods for Identification of False Positives in Biochemical Screens
- (2017) Anamarija Zega JOURNAL OF MEDICINAL CHEMISTRY
- Structural Basis of Small-Molecule Aggregate Induced Inhibition of a Protein–Protein Interaction
- (2017) Jonathan M. Blevitt et al. JOURNAL OF MEDICINAL CHEMISTRY
- The Essential Medicinal Chemistry of Curcumin
- (2017) Kathryn M. Nelson et al. JOURNAL OF MEDICINAL CHEMISTRY
- How Frequently Are Pan-Assay Interference Compounds Active? Large-Scale Analysis of Screening Data Reveals Diverse Activity Profiles, Low Global Hit Frequency, and Many Consistently Inactive Compounds
- (2017) Swarit Jasial et al. JOURNAL OF MEDICINAL CHEMISTRY
- Deceptive curcumin offers cautionary tale for chemists
- (2017) Monya Baker NATURE
- Activity profiles of analog series containing pan assay interference compounds
- (2017) Erik Gilberg et al. RSC Advances
- The Ecstasy and Agony of Assay Interference Compounds
- (2017) Courtney Aldrich et al. ACS Central Science
- Internal Structure and Preferential Protein Binding of Colloidal Aggregates
- (2016) Da Duan et al. ACS Chemical Biology
- Unveiling (−)-Englerin A as a Modulator of L-Type Calcium Channels
- (2016) Tiago Rodrigues et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Spotting and designing promiscuous ligands for drug discovery
- (2016) P. Schneider et al. CHEMICAL COMMUNICATIONS
- Filtering promiscuous compounds in early drug discovery: is it a good idea?
- (2016) Mario R. Senger et al. DRUG DISCOVERY TODAY
- Docking Screens for Novel Ligands Conferring New Biology
- (2016) John J. Irwin et al. JOURNAL OF MEDICINAL CHEMISTRY
- Highly Promiscuous Small Molecules from Biological Screening Assays Include Many Pan-Assay Interference Compounds but Also Candidates for Polypharmacology
- (2016) Erik Gilberg et al. JOURNAL OF MEDICINAL CHEMISTRY
- Feeling Nature’s PAINS: Natural Products, Natural Product Drugs, and Pan Assay Interference Compounds (PAINS)
- (2016) Jonathan B. Baell JOURNAL OF NATURAL PRODUCTS
- Orphan receptor ligand discovery by pickpocketing pharmacological neighbors
- (2016) Tony Ngo et al. Nature Chemical Biology
- Counting on natural products for drug design
- (2016) Tiago Rodrigues et al. Nature Chemistry
- The ChEMBL database in 2017
- (2016) Anna Gaulton et al. NUCLEIC ACIDS RESEARCH
- Multi-objective active machine learning rapidly improves structure–activity models and reveals new protein–protein interaction inhibitors
- (2016) D. Reker et al. Chemical Science
- Colloidal Aggregation and the in Vitro Activity of Traditional Chinese Medicines
- (2015) Da Duan et al. ACS Chemical Biology
- De Novo Fragment Design for Drug Discovery and Chemical Biology
- (2015) Tiago Rodrigues et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Fragment-Based De Novo Design Reveals a Small-Molecule Inhibitor ofHelicobacter PyloriHtrA
- (2015) Anna M. Perna et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Revealing the Macromolecular Targets of Fragment-Like Natural Products
- (2015) Tiago Rodrigues et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Machine-learning approaches in drug discovery: methods and applications
- (2015) Antonio Lavecchia DRUG DISCOVERY TODAY
- Active-learning strategies in computer-assisted drug discovery
- (2015) Daniel Reker et al. DRUG DISCOVERY TODAY
- Promiscuous 2-Aminothiazoles (PrATs): A Frequent Hitting Scaffold
- (2015) Shane M. Devine et al. JOURNAL OF MEDICINAL CHEMISTRY
- Oxidative Reactivities of 2-Furylquinolines: Ubiquitous Scaffolds in Common High-Throughput Screening Libraries
- (2015) Margaret E. Olson et al. JOURNAL OF MEDICINAL CHEMISTRY
- An Aggregation Advisor for Ligand Discovery
- (2015) John J. Irwin et al. JOURNAL OF MEDICINAL CHEMISTRY
- The promise and peril of chemical probes
- (2015) Cheryl H Arrowsmith et al. Nature Chemical Biology
- Mitigating risk in academic preclinical drug discovery
- (2015) Jayme L. Dahlin et al. NATURE REVIEWS DRUG DISCOVERY
- Colloidal Drug Formulations Can Explain “Bell-Shaped” Concentration–Response Curves
- (2014) Shawn C. Owen et al. ACS Chemical Biology
- Multidimensional De Novo Design Reveals 5-HT2BReceptor-Selective Ligands
- (2014) Tiago Rodrigues et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Biology-Oriented Synthesis: Harnessing the Power of Evolution
- (2014) Hilde van Hattum et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Chemistry: Chemical con artists foil drug discovery
- (2014) Jonathan Baell et al. NATURE
- Revealing the macromolecular targets of complex natural products
- (2014) Daniel Reker et al. Nature Chemistry
- Identifying the macromolecular targets of de novo-designed chemical entities through self-organizing map consensus
- (2014) D. Reker et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Discovery of Inhibitors of the Wnt and Hedgehog Signaling Pathways through the Catalytic Enantioselective Synthesis of an Iridoid-Inspired Compound Collection
- (2013) Hiroshi Takayama et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Compound Aggregation in Drug Discovery: Implementing a Practical NMR Assay for Medicinal Chemists
- (2013) Steven R. LaPlante et al. JOURNAL OF MEDICINAL CHEMISTRY
- Colloidal Aggregation Causes Inhibition of G Protein-Coupled Receptors
- (2013) Maria F. Sassano et al. JOURNAL OF MEDICINAL CHEMISTRY
- Activation of heme biosynthesis by a small molecule that is toxic to fermenting Staphylococcus aureus
- (2013) L. A. Mike et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Colloidal Aggregation Affects the Efficacy of Anticancer Drugs in Cell Culture
- (2012) Shawn C. Owen et al. ACS Chemical Biology
- Aggregating Behavior of Phenolic Compounds — A Source of False Bioassay Results?
- (2012) Leena Pohjala et al. MOLECULES
- Structure-based ligand discovery for the protein-protein interface of chemokine receptor CXCR4
- (2012) M. M. Mysinger et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Getting physical in drug discovery II: the impact of chromatographic hydrophobicity measurements and aromaticity
- (2011) Robert J. Young et al. DRUG DISCOVERY TODAY
- Evaluation of Nanoparticle Aggregation in Human Blood Serum
- (2010) Kristin Rausch et al. BIOMACROMOLECULES
- False Positives in the Early Stages of Drug Discovery
- (2010) R. Sink et al. CURRENT MEDICINAL CHEMISTRY
- Machine Learning in Medical Imaging
- (2010) Miles Wernick et al. IEEE SIGNAL PROCESSING MAGAZINE
- Colloid Formation by Drugs in Simulated Intestinal Fluid
- (2010) Allison K. Doak et al. JOURNAL OF MEDICINAL CHEMISTRY
- New Substructure Filters for Removal of Pan Assay Interference Compounds (PAINS) from Screening Libraries and for Their Exclusion in Bioassays
- (2010) Jonathan B. Baell et al. JOURNAL OF MEDICINAL CHEMISTRY
- Synthesis and Structure−Activity Correlation of Natural-Product Inspired Cyclodepsipeptides Stabilizing F-Actin
- (2010) René Tannert et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Analysis and hit filtering of a very large library of compounds screened against Mycobacterium tuberculosis
- (2010) Sean Ekins et al. Molecular BioSystems
- Divergent Modes of Enzyme Inhibition in a Homologous Structure−Activity Series
- (2009) Rafaela S. Ferreira et al. JOURNAL OF MEDICINAL CHEMISTRY
- Promiscuous Aggregate-Based Inhibitors Promote Enzyme Unfolding
- (2009) Kristin E. D. Coan et al. JOURNAL OF MEDICINAL CHEMISTRY
- Quantitative Analyses of Aggregation, Autofluorescence, and Reactivity Artifacts in a Screen for Inhibitors of a Thiol Protease
- (2009) Ajit Jadhav et al. JOURNAL OF MEDICINAL CHEMISTRY
- Surface Plasmon Resonance Based Assay for the Detection and Characterization of Promiscuous Inhibitors
- (2008) Anthony M. Giannetti et al. JOURNAL OF MEDICINAL CHEMISTRY
- Stoichiometry and Physical Chemistry of Promiscuous Aggregate-Based Inhibitors
- (2008) Kristin E. D. Coan et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Network pharmacology: the next paradigm in drug discovery
- (2008) Andrew L Hopkins Nature Chemical Biology
- Lessons Learnt from Assembling Screening Libraries for Drug Discovery for Neglected Diseases
- (2007) Ruth Brenk et al. ChemMedChem
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