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。Structure-Based Virtual Screening Approach for Discovery of Covalently Bound Ligands
Dora Toledo Warshaviak et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2014)
Docking Covalent Inhibitors: A Parameter Free Approach To Pose Prediction and Scoring
Kai Zhu et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2014)
A Fragment-Based Method to Discover Irreversible Covalent Inhibitors of Cysteine Proteases
Stefan G. Kathman et al.
JOURNAL OF MEDICINAL CHEMISTRY (2014)
Discovery and Development of Janus Kinase (JAK) Inhibitors for Inflammatory Diseases
James D. Clark et al.
JOURNAL OF MEDICINAL CHEMISTRY (2014)
Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery
Marcus Fischer et al.
NATURE CHEMISTRY (2014)
A Crucial Role for p90RSK-Mediated Reduction of ERK5 Transcriptional Activity in Endothelial Dysfunction and Atherosclerosis
Nhat-Tu Le et al.
CIRCULATION (2013)
Activity of biapenem (RPX2003) combined with the boronate -lactamase inhibitor RPX7009 against carbapenem-resistant Enterobacteriaceae
David M. Livermore et al.
JOURNAL OF ANTIMICROBIAL CHEMOTHERAPY (2013)
CovalentDock: Automated covalent docking with parameterized covalent linkage energy estimation and molecular geometry constraints
Xuchang Ouyang et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2013)
Docking-Based Virtual Screening of Covalently Binding Ligands: An Orthogonal Lead Discovery Approach
Joerg Schroeder et al.
JOURNAL OF MEDICINAL CHEMISTRY (2013)
Electrophilic Fragment-Based Design of Reversible Covalent Kinase Inhibitors
Rand M. Miller et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2013)
RAS-MAPK-MSK1 pathway modulates ataxin 1 protein levels and toxicity in SCA1
Jeehye Park et al.
NATURE (2013)
A Phase IIb Dose-Ranging Study of the Oral JAK Inhibitor Tofacitinib (CP-690,550) Versus Placebo in Combination With Background Methotrexate in Patients With Active Rheumatoid Arthritis and an Inadequate Response to Methotrexate Alone
Joel M. Kremer et al.
ARTHRITIS AND RHEUMATISM (2012)
ZINC: A Free Tool to Discover Chemistry for Biology
John J. Irwin et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)
Evaluation of DOCK 6 as a pose generation and database enrichment tool
Scott R. Brozell et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2012)
Virtual Screening and Computational Optimization for the Discovery of Covalent Prolyl Oligopeptidase Inhibitors with Activity in Human Cells
Stephane De Cesco et al.
JOURNAL OF MEDICINAL CHEMISTRY (2012)
Directory of Useful Decoys, Enhanced (DUD-E): Better Ligands and Decoys for Better Benchmarking
Michael M. Mysinger et al.
JOURNAL OF MEDICINAL CHEMISTRY (2012)
Reversible targeting of noncatalytic cysteines with chemically tuned electrophiles
Iana M. Serafimova et al.
NATURE CHEMICAL BIOLOGY (2012)
Placebo-Controlled Trial of Tofacitinib Monotherapy in Rheumatoid Arthritis
Roy Fleischmann et al.
NEW ENGLAND JOURNAL OF MEDICINE (2012)
ChEMBL: a large-scale bioactivity database for drug discovery
Anna Gaulton et al.
NUCLEIC ACIDS RESEARCH (2012)
Fragment-guided design of subnanomolar β-lactamase inhibitors active in vivo
Oliv Eidam et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2012)
A Potent and Selective Inhibitor of KIAA1363/AADACL1 that Impairs Prostate Cancer Pathogenesis
Jae Won Chang et al.
CHEMISTRY & BIOLOGY (2011)
The role of computational methods in the identification of bioactive compounds
Meir Glick et al.
CURRENT OPINION IN CHEMICAL BIOLOGY (2011)
PHENIX: a comprehensive Python-based system for macromolecular structure solution
Paul D. Adams et al.
ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY (2010)
Prediction of Michael-Type Acceptor Reactivity toward Glutathione
Johannes A. H. Schwoebel et al.
CHEMICAL RESEARCH IN TOXICOLOGY (2010)
Rapid Context-Dependent Ligand Desolvation in Molecular Docking
Michael M. Mysinger et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)
Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural Database
Paul C. D. Hawkins et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)
Extended-Connectivity Fingerprints
David Rogers et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)
p90 ribosomal S6 kinase 2 promotes invasion and metastasis of human head and neck squamous cell carcinoma cells
Sumin Kang et al.
JOURNAL OF CLINICAL INVESTIGATION (2010)
New Substructure Filters for Removal of Pan Assay Interference Compounds (PAINS) from Screening Libraries and for Their Exclusion in Bioassays
Jonathan B. Baell et al.
JOURNAL OF MEDICINAL CHEMISTRY (2010)
Quantitative reactivity profiling predicts functional cysteines in proteomes
Eranthie Weerapana et al.
NATURE (2010)
The Bruton tyrosine kinase inhibitor PCI-32765 blocks B-cell activation and is efficacious in models of autoimmune disease and B-cell malignancy
Lee A. Honigberg et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2010)
electronic Ligand Builder and Optimization Workbench (eLBOW): a tool for ligand coordinate and restraint generation
Nigel W. Moriarty et al.
ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY (2009)
Enzymatic activity and thermal stability of PEG-α-chymotrypsin conjugates
Jose A. Rodriguez-Martinez et al.
BIOTECHNOLOGY LETTERS (2009)
Covalent Modifiers: An Orthogonal Approach to Drug Design
Michele H. Potashman et al.
JOURNAL OF MEDICINAL CHEMISTRY (2009)
Beyond Picomolar Affinities: Quantitative Aspects of Noncovalent and Covalent Binding of Drugs to Proteins
Adam J. T. Smith et al.
JOURNAL OF MEDICINAL CHEMISTRY (2009)
RSK Is a Principal Effector of the RAS-ERK Pathway for Eliciting a Coordinate Promotile/Invasive Gene Program and Phenotype in Epithelial Cells
Ulrik Doehn et al.
MOLECULAR CELL (2009)
Flexible ligand docking to multiple receptor conformations: a practical alternative
Maxim Totrov et al.
CURRENT OPINION IN STRUCTURAL BIOLOGY (2008)
Examining the Chirality, Conformation and Selective Kinase Inhibition of 3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile (CP-690,550)
Jian-Kang Jiang et al.
JOURNAL OF MEDICINAL CHEMISTRY (2008)
Disparate proteome reactivity profiles of carbon electrophiles
Eranthie Weerapana et al.
NATURE CHEMICAL BIOLOGY (2008)
Noninvasive optical imaging of cysteine protease activity using fluorescently quenched activity-based probes
Galia Blum et al.
NATURE CHEMICAL BIOLOGY (2007)
Structure-based activity prediction for an enzyme of unknown function
Johannes C. Hermann et al.
NATURE (2007)
A membrane capture assay for lipid kinase activity
Zachary A. Knight et al.
NATURE PROTOCOLS (2007)
Structural bioinformatics-based design of selective, irreversible kinase inhibitors
MS Cohen et al.
SCIENCE (2005)
Assessment of chemical libraries for their druggability
S Sirois et al.
COMPUTATIONAL BIOLOGY AND CHEMISTRY (2005)
Protein-reactive natural products
C Drahl et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2005)
Virtual screening of chemical libraries
BK Shoichet
NATURE (2004)
Coot:: model-building tools for molecular graphics
P Emsley et al.
ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY (2004)
Docking and scoring in virtual screening for drug discovery: Methods and applications
DB Kitchen et al.
NATURE REVIEWS DRUG DISCOVERY (2004)
The Janus kinases (Jaks)
K Yamaoka et al.
GENOME BIOLOGY (2004)