Assessing Molecular Docking Tools to Guide Targeted Drug Discovery of CD38 Inhibitors
出版年份 2020 全文链接
标题
Assessing Molecular Docking Tools to Guide Targeted Drug Discovery of CD38 Inhibitors
作者
关键词
-
出版物
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
Volume 21, Issue 15, Pages 5183
出版商
MDPI AG
发表日期
2020-07-22
DOI
10.3390/ijms21155183
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- In Need of Bias Control: Evaluating Chemical Data for Machine Learning in Structure-Based Virtual Screening
- (2019) Jochen Sieg et al. Journal of Chemical Information and Modeling
- 2,4-Diamino-8-quinazoline carboxamides as novel, potent inhibitors of the NAD hydrolyzing enzyme CD38: Exploration of the 2-position structure-activity relationships
- (2018) David N. Deaton et al. BIOORGANIC & MEDICINAL CHEMISTRY
- A Potent and Specific CD38 Inhibitor Ameliorates Age-Related Metabolic Dysfunction by Reversing Tissue NAD + Decline
- (2018) Mariana G. Tarragó et al. Cell Metabolism
- Evaluation of AutoDock and AutoDock Vina on the CASF-2013 benchmark
- (2018) Thomas Gaillard Journal of Chemical Information and Modeling
- Assessing protein–ligand interaction scoring functions with the CASF-2013 benchmark
- (2018) Yan Li et al. Nature Protocols
- CASTp 3.0: computed atlas of surface topography of proteins
- (2018) Wei Tian et al. NUCLEIC ACIDS RESEARCH
- The Pharmacology of CD38/NADase: An Emerging Target in Cancer and Diseases of Aging
- (2018) Eduardo N. Chini et al. TRENDS IN PHARMACOLOGICAL SCIENCES
- Design of new CD38 inhibitors based on CoMFA modelling and molecular docking analysis of 4‑amino-8-quinoline carboxamides and 2,4-diamino-8-quinazoline carboxamides
- (2018) B. Sepehri et al. SAR AND QSAR IN ENVIRONMENTAL RESEARCH
- Molecular docking and CoMFA studies of thiazoloquin(az)olin(on)es as CD38 inhibitors: determination of inhibitory mechanism, pharmacophore interactions, and design of new inhibitors
- (2016) Bakhtyar Sepehri et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Vina-Carb: Improving Glycosidic Angles during Carbohydrate Docking
- (2016) Anita K. Nivedha et al. Journal of Chemical Theory and Computation
- Comprehensive evaluation of ten docking programs on a diverse set of protein–ligand complexes: the prediction accuracy of sampling power and scoring power
- (2016) Zhe Wang et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Open challenges in structure-based virtual screening: Receptor modeling, target flexibility consideration and active site water molecules description
- (2015) Francesca Spyrakis et al. ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS
- Discovery of 4-Amino-8-quinoline Carboxamides as Novel, Submicromolar Inhibitors of NAD-Hydrolyzing Enzyme CD38
- (2015) J. David Becherer et al. JOURNAL OF MEDICINAL CHEMISTRY
- Discovery, Synthesis, and Biological Evaluation of Thiazoloquin(az)olin(on)es as Potent CD38 Inhibitors
- (2015) Curt D. Haffner et al. JOURNAL OF MEDICINAL CHEMISTRY
- Comparing sixteen scoring functions for predicting biological activities of ligands for protein targets
- (2015) Weijun Xu et al. JOURNAL OF MOLECULAR GRAPHICS & MODELLING
- The Application of Statistical Methods to Cognate Docking: A Path Forward?
- (2014) Paul C. D. Hawkins et al. Journal of Chemical Information and Modeling
- CD38 Structure-Based Inhibitor Design Using the N1-Cyclic Inosine 5′-Diphosphate Ribose Template
- (2013) Christelle Moreau et al. PLoS One
- Similarity maps - a visualization strategy for molecular fingerprints and machine-learning methods
- (2013) Sereina Riniker et al. Journal of Cheminformatics
- Synthesis and activity of novel indole derivatives as inhibitors of CD38
- (2013) Dongying Wu et al. Acta Pharmaceutica Sinica B
- Implementation and evaluation of a docking-rescoring method using molecular footprint comparisons
- (2011) Trent E. Balius et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Design, synthesis and biological characterization of novel inhibitors of CD38
- (2011) Min Dong et al. ORGANIC & BIOMOLECULAR CHEMISTRY
- Virtual screening using molecular simulations
- (2011) Tianyi Yang et al. PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
- Extended-Connectivity Fingerprints
- (2010) David Rogers et al. Journal of Chemical Information and Modeling
- A new Lamarckian genetic algorithm for flexible ligand-receptor docking
- (2010) Jan Fuhrmann et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Structural Basis for Enzymatic Evolution from a Dedicated ADP-ribosyl Cyclase to a Multifunctional NAD Hydrolase
- (2009) Qun Liu et al. JOURNAL OF BIOLOGICAL 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
Discover Peeref hubs
Discuss science. Find collaborators. Network.
Join a conversationAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started