Combined Ensemble Docking and Machine Learning in Identification of Therapeutic Agents with Potential Inhibitory Effect on Human CES1
Published 2019 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Combined Ensemble Docking and Machine Learning in Identification of Therapeutic Agents with Potential Inhibitory Effect on Human CES1
Authors
Keywords
-
Journal
MOLECULES
Volume 24, Issue 15, Pages 2747
Publisher
MDPI AG
Online
2019-07-29
DOI
10.3390/molecules24152747
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- PySpark and RDKit: Moving towards Big Data in Cheminformatics
- (2019) Mario Lovrić et al. Molecular Informatics
- Ensemble Docking in Drug Discovery
- (2018) Rommie E. Amaro et al. BIOPHYSICAL JOURNAL
- How large B-factors can be in protein crystal structures
- (2018) Oliviero Carugo BMC BIOINFORMATICS
- PubChem 2019 update: improved access to chemical data
- (2018) Sunghwan Kim et al. NUCLEIC ACIDS RESEARCH
- OUP accepted manuscript
- (2016) NUCLEIC ACIDS RESEARCH
- The ChEMBL database in 2017
- (2016) Anna Gaulton et al. NUCLEIC ACIDS RESEARCH
- Recent Structural Insights into Cytochrome P450 Function
- (2016) F. Peter Guengerich et al. TRENDS IN PHARMACOLOGICAL SCIENCES
- Vinardo: A Scoring Function Based on Autodock Vina Improves Scoring, Docking, and Virtual Screening
- (2016) Rodrigo Quiroga et al. PLoS One
- Understanding the challenges of protein flexibility in drug design
- (2015) Dinler A Antunes et al. Expert Opinion on Drug Discovery
- Models of protein–ligand crystal structures: trust, but verify
- (2015) Marc C. Deller et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- An analysis of the attrition of drug candidates from four major pharmaceutical companies
- (2015) Michael J. Waring et al. NATURE REVIEWS DRUG DISCOVERY
- Drug-disease and drug-drug interactions: systematic examination of recommendations in 12 UK national clinical guidelines
- (2015) S. Dumbreck et al. BMJ-British Medical Journal
- Drug-disease and drug-drug interactions: systematic examination of recommendations in 12 UK national clinical guidelines
- (2015) S. Dumbreck et al. BMJ-British Medical Journal
- Comparison of the Structure and Activity of Glycosylated and Aglycosylated Human Carboxylesterase 1
- (2015) Victoria Arena de Souza et al. PLoS One
- DrugBank 4.0: shedding new light on drug metabolism
- (2013) Vivian Law et al. NUCLEIC ACIDS RESEARCH
- The Role of Human Carboxylesterases in Drug Metabolism: Have We Overlooked Their Importance?
- (2013) S. Casey Laizure et al. PHARMACOTHERAPY
- Structure of recombinant human carboxylesterase 1 isolated from whole cabbage looper larvae
- (2012) Harry M. Greenblatt et al. Acta Crystallographica Section F-Structural Biology and Crystallization Communications
- Prediction and In Vitro Evaluation of Selected Protease Inhibitor Antiviral Drugs as Inhibitors of Carboxylesterase 1: A Potential Source of Drug-Drug Interactions
- (2011) Jenna A. Rhoades et al. PHARMACEUTICAL RESEARCH
- Open Babel: An open chemical toolbox
- (2011) Noel M O'Boyle et al. Journal of Cheminformatics
- In Vitro Evaluation of Inhibitory Effects of Antidiabetic and Antihyperlipidemic Drugs on Human Carboxylesterase Activities
- (2010) T. Fukami et al. DRUG METABOLISM AND DISPOSITION
- Homology modeling and metabolism prediction of human carboxylesterase-2 using docking analyses by GriDock: a parallelized tool based on AutoDock 4.0
- (2010) Giulio Vistoli et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- In silico design and evaluation of carboxylesterase inhibitors
- (2010) Shana V. Stoddard et al. JOURNAL OF PESTICIDE SCIENCE
- Recommended nomenclature for five mammalian carboxylesterase gene families: human, mouse, and rat genes and proteins
- (2010) Roger S. Holmes et al. MAMMALIAN GENOME
- fpocket: online tools for protein ensemble pocket detection and tracking
- (2010) P. Schmidtke et al. NUCLEIC ACIDS RESEARCH
- Identification of selected therapeutic agents as inhibitors of carboxylesterase 1: Potential sources of metabolic drug interactions
- (2010) Hao-Jie Zhu et al. TOXICOLOGY
- In silico prediction of human carboxylesterase-1 (hCES1) metabolism combining docking analyses and MD simulations
- (2009) Giulio Vistoli et al. BIOORGANIC & MEDICINAL CHEMISTRY
- AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
- (2009) Oleg Trott et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Carboxylesterase 1 gene polymorphism and methylphenidate response in ADHD
- (2009) Zsofia Nemoda et al. NEUROPHARMACOLOGY
- Predicting drug side-effects by chemical systems biology
- (2009) Nicholas P Tatonetti et al. GENOME BIOLOGY
- Two CES1 Gene Mutations Lead to Dysfunctional Carboxylesterase 1 Activity in Man: Clinical Significance and Molecular Basis
- (2008) Hao-Jie Zhu et al. AMERICAN JOURNAL OF HUMAN GENETICS
- Discovery of Novel Agonists and Antagonists of the Free Fatty Acid Receptor 1 (FFAR1) Using Virtual Screening
- (2008) Irina G. Tikhonova et al. JOURNAL OF MEDICINAL CHEMISTRY
- Structure and Catalytic Properties of Carboxylesterase Isozymes Involved in Metabolic Activation of Prodrugs
- (2008) Masakiyo Hosokawa MOLECULES
- Evaluation of the ‘side door’ in carboxylesterase-mediated catalysis and inhibition
- (2007) Timothy M. Streit et al. BIOLOGICAL CHEMISTRY
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 MoreAdd your recorded webinar
Do you already have a recorded webinar? Grow your audience and get more views by easily listing your recording on Peeref.
Upload Now