Systematic Studies on the Protocol and Criteria for Selecting a Covalent Docking Tool
出版年份 2019 全文链接
标题
Systematic Studies on the Protocol and Criteria for Selecting a Covalent Docking Tool
作者
关键词
-
出版物
MOLECULES
Volume 24, Issue 11, Pages 2183
出版商
MDPI AG
发表日期
2019-06-11
DOI
10.3390/molecules24112183
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。- Progress with covalent small-molecule kinase inhibitors
- (2018) Zheng Zhao et al. DRUG DISCOVERY TODAY
- Comparative Evaluation of Covalent Docking Tools
- (2018) Andrea Scarpino et al. Journal of Chemical Information and Modeling
- Docking of Covalent Ligands: Challenges and Approaches
- (2018) Christoph Sotriffer Molecular Informatics
- The reactivity-driven biochemical mechanism of covalent KRASG12C inhibitors
- (2018) Rasmus Hansen et al. NATURE STRUCTURAL & MOLECULAR BIOLOGY
- The reactivity-driven biochemical mechanism of covalent KRASG12C inhibitors
- (2018) Rasmus Hansen et al. NATURE STRUCTURAL & MOLECULAR BIOLOGY
- Validation and Applications of Protein–Ligand Docking Approaches Improved for Metalloligands with Multiple Vacant Sites
- (2018) Giuseppe Sciortino et al. INORGANIC CHEMISTRY
- Expanding the Armory: Predicting and Tuning Covalent Warhead Reactivity
- (2017) Richard Lonsdale et al. Journal of Chemical Information and Modeling
- Prediction of the interaction of metallic moieties with proteins: An update for protein-ligand docking techniques
- (2017) Giuseppe Sciortino et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Prospective Evaluation of Free Energy Calculations for the Prioritization of Cathepsin L Inhibitors
- (2017) Bernd Kuhn et al. JOURNAL OF MEDICINAL CHEMISTRY
- Determining Cysteines Available for Covalent Inhibition Across the Human Kinome
- (2017) Zheng Zhao et al. JOURNAL OF MEDICINAL CHEMISTRY
- cBinderDB: a covalent binding agent database
- (2016) Jiewen Du et al. BIOINFORMATICS
- New drug design with covalent modifiers
- (2016) Adebayo A Adeniyi et al. Expert Opinion on Drug Discovery
- LEADS-PEP: A Benchmark Data Set for Assessment of Peptide Docking Performance
- (2016) Alexander Sebastian Hauser et al. Journal of Chemical Information and Modeling
- Synergies Between Quantum Mechanics and Machine Learning in Reaction Prediction
- (2016) Peter Sadowski et al. Journal of Chemical Information and Modeling
- Machine learning in computational docking
- (2015) Mohamed A. Khamis et al. ARTIFICIAL INTELLIGENCE IN MEDICINE
- Covalent Docking Predicts Substrates for Haloalkanoate Dehalogenase Superfamily Phosphatases
- (2015) Nir London et al. BIOCHEMISTRY
- DOCKTITE—A Highly Versatile Step-by-Step Workflow for Covalent Docking and Virtual Screening in the Molecular Operating Environment
- (2015) Christoph Scholz et al. Journal of Chemical Information and Modeling
- Theory and Applications of Covalent Docking in Drug Discovery: Merits and Pitfalls
- (2015) Hezekiel Kumalo et al. MOLECULES
- Prolonged and tunable residence time using reversible covalent kinase inhibitors
- (2015) J Michael Bradshaw et al. Nature Chemical Biology
- Covalent docking using autodock: Two-point attractor and flexible side chain methods
- (2015) Giulia Bianco et al. PROTEIN SCIENCE
- Large oligomeric complex structures can be computationally assembled by efficiently combining docked interfaces
- (2015) Matthias Dietzen et al. PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
- Toward the Computational Design of Artificial Metalloenzymes: From Protein–Ligand Docking to Multiscale Approaches
- (2015) Victor Muñoz Robles et al. ACS Catalysis
- Tricyclic Covalent Inhibitors Selectively Target Jak3 through an Active Site Thiol
- (2015) Eric R. Goedken et al. JOURNAL OF BIOLOGICAL CHEMISTRY
- Metallodrugs in Medicinal Inorganic Chemistry
- (2014) Katja Dralle Mjos et al. CHEMICAL REVIEWS
- Protocol for Rational Design of Covalently Interacting Inhibitors
- (2014) Thomas C. Schmidt et al. CHEMPHYSCHEM
- Structure-Based Virtual Screening Approach for Discovery of Covalently Bound Ligands
- (2014) Dora Toledo Warshaviak et al. Journal of Chemical Information and Modeling
- Prediction of Substrates for Glutathione Transferases by Covalent Docking
- (2014) Guang Qiang Dong et al. Journal of Chemical Information and Modeling
- A Fragment-Based Method to Discover Irreversible Covalent Inhibitors of Cysteine Proteases
- (2014) Stefan G. Kathman et al. JOURNAL OF MEDICINAL CHEMISTRY
- Covalent docking of large libraries for the discovery of chemical probes
- (2014) Nir London et al. Nature Chemical Biology
- Docking-Based Virtual Screening of Covalently Binding Ligands: An Orthogonal Lead Discovery Approach
- (2013) Jörg Schröder et al. JOURNAL OF MEDICINAL CHEMISTRY
- Electrophilic Fragment-Based Design of Reversible Covalent Kinase Inhibitors
- (2013) Rand M. Miller et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- CovalentDock Cloud: a web server for automated covalent docking
- (2013) Xuchang Ouyang et al. NUCLEIC ACIDS RESEARCH
- FDA approved drugs complexed to their targets: evaluating pose prediction accuracy of docking protocols
- (2012) Mohammed H. Bohari et al. JOURNAL OF MOLECULAR MODELING
- DEKOIS: Demanding Evaluation Kits for Objectivein SilicoScreening — A Versatile Tool for Benchmarking Docking Programs and Scoring Functions
- (2011) Simon M. Vogel et al. Journal of Chemical Information and Modeling
- The resurgence of covalent drugs
- (2011) Juswinder Singh et al. NATURE REVIEWS DRUG DISCOVERY
- The VSGB 2.0 model: A next generation energy model for high resolution protein structure modeling
- (2011) Jianing Li et al. PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
- Protein Kinase−Inhibitor Database: Structural Variability of and Inhibitor Interactions with the Protein Kinase P-Loop
- (2010) Ronak Y. Patel et al. JOURNAL OF PROTEOME RESEARCH
- The generalized Born/volume integral implicit solvent model: Estimation of the free energy of hydration using London dispersion instead of atomic surface area
- (2008) Paul Labute JOURNAL OF COMPUTATIONAL 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 MoreFind the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
Search