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Increasing Chemical Space Coverage by Combining Empirical and Computational Fragment Screens
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/anie.201202544openalex-snapshot
Application of Fragment Screening and Merging to the Discovery of Inhibitors of the Mycobacterium tuberculosis Cytochrome P450 CYP121
inferredcites →https://doi.org/10.1002/cmdc.201100317openalex-snapshot
Structure‐Based Discovery of Allosteric Modulators of Two Related Class B G‐Protein‐Coupled Receptors
inferredcites →https://doi.org/10.1002/cmdc.201200407openalex-snapshot
Novel Type II Fatty Acid Biosynthesis (FAS II) Inhibitors as Multistage Antimalarial Agents
inferredcites →https://doi.org/10.1002/jcc.21334openalex-snapshot
AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
inferredcites →https://doi.org/10.1002/minf.201200154openalex-snapshot
A Crowd‐Based Process and Tool for HTS Hit Triage
inferredcites →https://doi.org/10.1002/pro.612openalex-snapshot
Exploring sequence requirements for C3/C4 carboxylate recognition in the Pseudomonas aeruginosa cephalosporinase: Insights into plasticity of the AmpC β‐lactamase
inferredcites →https://doi.org/10.1007/128_2011_180openalex-snapshot
Introduction to Fragment-Based Drug Discovery
inferredcites →https://doi.org/10.1007/s10822-011-9434-0openalex-snapshot
Design of a multi-purpose fragment screening library using molecular complexity and orthogonal diversity metrics
inferredcites →https://doi.org/10.1007/s10822-012-9547-0openalex-snapshot
Docking and scoring with ICM: the benchmarking results and strategies for improvement
inferredcites →https://doi.org/10.1007/s10822-012-9575-9openalex-snapshot
Docking performance of the glide program as evaluated on the Astex and DUD datasets: a complete set of glide SP results and selected results for a new scoring function integrating WaterMap and glide
inferredcites →https://doi.org/10.1016/b978-0-12-381274-2.00008-xopenalex-snapshot
From Experimental Design to Validated Hits
inferredcites →https://doi.org/10.1016/j.cbpa.2011.02.020openalex-snapshot
Ligand specificity, privileged substructures and protein druggability from fragment-based screening
inferredcites →https://doi.org/10.1016/j.cbpa.2011.05.008openalex-snapshot
Molecular complexity and fragment-based drug discovery: ten years on
inferredcites →https://doi.org/10.1016/j.drudis.2006.11.011openalex-snapshot
Drugs in other drugs: a new look at drugs as fragments
inferredcites →https://doi.org/10.1016/j.jmb.2013.01.009openalex-snapshot
Catalytic Metal Ion Rearrangements Underline Promiscuity and Evolvability of a Metalloenzyme
inferredcites →https://doi.org/10.1016/s0969-2126(02)00799-2openalex-snapshot
Structure-Based Discovery of a Novel, Noncovalent Inhibitor of AmpC β-Lactamase
inferredcites →https://doi.org/10.1016/s1359-6446(04)03069-7openalex-snapshot
Ligand efficiency: a useful metric for lead selection
inferredcites →https://doi.org/10.1021/bi981210fopenalex-snapshot
Three-Dimensional Structure of AmpC β-Lactamase from Escherichia c oli Bound to a Transition-State Analogue: Possible Implications for the Oxyanion Hypothesis and for Inhibitor Design
inferredcites →https://doi.org/10.1021/ci100214aopenalex-snapshot
Rapid Context-Dependent Ligand Desolvation in Molecular Docking
inferredcites →https://doi.org/10.1021/ci3001277openalex-snapshot
ZINC: A Free Tool to Discover Chemistry for Biology
inferredcites →https://doi.org/10.1021/ci4003156openalex-snapshot
Complementarity between in Silico and Biophysical Screening Approaches in Fragment-Based Lead Discovery against the A2AAdenosine Receptor
inferredcites →https://doi.org/10.1021/ci600342eopenalex-snapshot
Optimizing Fragment and Scaffold Docking by Use of Molecular Interaction Fingerprints
inferredcites →https://doi.org/10.1021/ci600423uopenalex-snapshot
Virtual Exploration of the Chemical Universe up to 11 Atoms of C, N, O, F: Assembly of 26.4 Million Structures (110.9 Million Stereoisomers) and Analysis for New Ring Systems, Stereochemistry, Physicochemical Properties, Compound Classes, and Drug Discovery
inferredcites →https://doi.org/10.1021/jm060511hopenalex-snapshot
Fragment-Based Drug Design: How Big Is Too Big?
inferredcites →https://doi.org/10.1021/jm100009zopenalex-snapshot
Fragment-Based Deconstruction of Bcl-x L Inhibitors
inferredcites →https://doi.org/10.1021/jm1010513openalex-snapshot
Identification of a Novel Scaffold for Allosteric Inhibition of Wild Type and Drug Resistant HIV-1 Reverse Transcriptase by Fragment Library Screening
inferredcites →https://doi.org/10.1021/jm200350gopenalex-snapshot
How Well Can Fragments Explore Accessed Chemical Space? A Case Study from Heat Shock Protein 90
inferredcites →https://doi.org/10.1021/jm2014698openalex-snapshot
Implications of Promiscuous Pim-1 Kinase Fragment Inhibitor Hydrophobic Interactions for Fragment-Based Drug Design
inferredcites →https://doi.org/10.1021/jm301448popenalex-snapshot
Discovery of Potent Myeloid Cell Leukemia 1 (Mcl-1) Inhibitors Using Fragment-Based Methods and Structure-Based Design
inferredcites →https://doi.org/10.1021/jm400140qopenalex-snapshot
Biophysical Fragment Screening of the β 1 -Adrenergic Receptor: Identification of High Affinity Arylpiperazine Leads Using Structure-Based Drug Design
inferredcites →https://doi.org/10.1021/jm701500eopenalex-snapshot
Comprehensive Mechanistic Analysis of Hits from High-Throughput and Docking Screens against β-Lactamase
inferredcites →https://doi.org/10.1021/jm9006966openalex-snapshot
Automated Docking Screens: A Feasibility Study
inferredcites →https://doi.org/10.1038/nature09454openalex-snapshot
Clinical efficacy of a RAF inhibitor needs broad target blockade in BRAF-mutant melanoma
inferredcites →https://doi.org/10.1038/nchem.1506openalex-snapshot
Natural-product-derived fragments for fragment-based ligand discovery
inferredcites →https://doi.org/10.1038/nchembio.155openalex-snapshot
Molecular docking and ligand specificity in fragment-based inhibitor discovery
inferredcites →https://doi.org/10.1038/nchembio831openalex-snapshot
Deconstructing fragment-based inhibitor discovery
inferredcites →https://doi.org/10.1038/nrd3926-c1openalex-snapshot
The 'rule of three' for fragment-based drug discovery: where are we now?
inferredcites →https://doi.org/10.1073/pnas.0813029106openalex-snapshot
Docking for fragment inhibitors of AmpC β-lactamase
inferredcites →https://doi.org/10.1073/pnas.1208337109openalex-snapshot
Fragment-guided design of subnanomolar β-lactamase inhibitors active in vivo
inferredcites →https://doi.org/10.1073/pnas.1304045110openalex-snapshot
Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery
inferredcites →https://doi.org/10.1074/jbc.m312356200openalex-snapshot
Hydrolysis of Third-generation Cephalosporins by Class C β-Lactamases
inferredcites →https://doi.org/10.1128/aac.46.6.1966-1970.2002openalex-snapshot
Mutational Replacement of Leu-293 in the Class C Enterobacter cloacae P99 β-Lactamase Confers Increased MIC of Cefepime
inferredcites →https://doi.org/10.2174/1568026054637683openalex-snapshot
Hierarchical Docking of Databases of Multiple Ligand Conformations
inferredcites →https://doi.org/10.2174/156802609790102400openalex-snapshot
Target Immobilization and NMR Screening of Fragments in Early Drug Discovery
inferredcites →https://doi.org/10.2174/156802611793611887openalex-snapshot
NMR Screening and Hit Validation in Fragment Based Drug Discovery
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Fragment-based Drug Design Using NMR Methods
inferred← citeshttps://doi.org/10.1002/9783527683604.ch01openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/7653_2015_51openalex-snapshot
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Graphene oxide-ZnO nanorods for efficient dye degradation, antibacterial and in-silico analysis
inferred← citeshttps://doi.org/10.1016/b978-0-12-822312-3.00001-1openalex-snapshot
Best Practices for Docking-Based Virtual Screening
inferred← citeshttps://doi.org/10.1016/j.apsb.2019.05.004openalex-snapshot
Structural simplification: an efficient strategy in lead optimization
inferred← citeshttps://doi.org/10.1016/j.bmcl.2017.04.079openalex-snapshot
Conformational control in structure-based drug design
inferred← citeshttps://doi.org/10.1016/j.comche.2014.08.002openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2022.09.034openalex-snapshot
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Assessment of catalytic, antimicrobial and molecular docking analysis of starch-grafted polyacrylic acid doped BaO nanostructures
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inferred← citeshttps://doi.org/10.1016/j.mtnano.2022.100271openalex-snapshot
Chitosan/starch-doped MnO2 nanocomposite served as dye degradation, bacterial activity, and insilico molecular docking study
inferred← citeshttps://doi.org/10.1016/j.surfin.2023.103372openalex-snapshot
Carbon spheres/polyvinylpyrrolidone doped MnO2 nanorods served as dye degrader and antibacterial activity with evidential molecular docking
inferred← citeshttps://doi.org/10.1016/j.surfin.2023.103489openalex-snapshot
Effective catalytic and antimicrobial performance of multiple phase AgBr and polyacrylic acid doped nickel oxide nanostructures with In Silico molecular docking study
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Surface effect of cesium and graphene quantum dots doped CaO to enhance catalytic dye degradation and bacterial inactivation with in-silico analysis
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MSformer: A Meta-Structure Based Interpretable Framework for Representation Learning of Natural Products
inferred← citeshttps://doi.org/10.1021/acs.chemrestox.4c00015openalex-snapshot
Improved Detection of Drug-Induced Liver Injury by Integrating Predicted In Vivo and In Vitro Data
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DeltaGzip: Computing Biopolymer–Ligand Binding Affinity via Kolmogorov Complexity and Lossless Compression
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.2c02120openalex-snapshot
Structure-Based Discovery of Inhibitors of the SARS-CoV-2 Nsp14 N7-Methyltransferase
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5b01120openalex-snapshot
Fragment-Based Discovery of Subtype-Selective Adenosine Receptor Ligands from Homology Models
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5b01527openalex-snapshot
Docking and Linking of Fragments To Discover Jumonji Histone Demethylase Inhibitors
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5b01974openalex-snapshot
A Prospective Virtual Screening Study: Enriching Hit Rates and Designing Focus Libraries To Find Inhibitors of PI3Kδ and PI3Kγ
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5b02008openalex-snapshot
Docking Screens for Novel Ligands Conferring New Biology
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Fragment-Based Discovery and Optimization of Enzyme Inhibitors by Docking of Commercial Chemical Space
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Probing the Binding Affinity by Jarzynski’s Nonequilibrium Binding Free Energy and Rupture Time
inferred← citeshttps://doi.org/10.1021/acscentsci.6c00396openalex-snapshot
Chemical Distance-Based Acceleration of Large Library Docking with ChemSTEP
inferred← citeshttps://doi.org/10.1021/acschembio.5b00370openalex-snapshot
Virtual Screening for UDP-Galactopyranose Mutase Ligands Identifies a New Class of Antimycobacterial Agents
inferred← citeshttps://doi.org/10.1021/acschembio.6b00646openalex-snapshot
Ligand Discovery for a Peptide-Binding GPCR by Structure-Based Screening of Fragment- and Lead-Like Chemical Libraries
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Bactericidal Action and Industrial Dye Degradation of Graphene Oxide and Polyacrylic Acid-Doped SnO 2 Quantum Dots: In Silico Molecular Docking Study
inferred← citeshttps://doi.org/10.1021/acsomega.2c07753openalex-snapshot
La-Doped CeO 2 Quantum Dots: Novel Dye Degrader, Antibacterial Activity, and In Silico Molecular Docking Analysis
inferred← citeshttps://doi.org/10.1021/acsomega.4c03834openalex-snapshot
Machine Learning and Deep Learning Models for Predicting Noncovalent Inhibitors of AmpC β-Lactamase
inferred← citeshttps://doi.org/10.1021/ci500542eopenalex-snapshot
Novel Scaffold Fingerprint (SFP): Applications in Scaffold Hopping and Scaffold-Based Selection of Diverse Compounds
inferred← citeshttps://doi.org/10.1021/ci500694copenalex-snapshot
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Faculty Opinions recommendation of Ultra-large library docking for discovering new chemotypes.
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Faculty Opinions recommendation of Ultra-large library docking for discovering new chemotypes.
inferred← citeshttps://doi.org/10.3410/f.735010483.793558380openalex-snapshot
Faculty Opinions recommendation of Ultra-large library docking for discovering new chemotypes.
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Structural and biochemical characterization of c-di-AMP synthesizing enzymes
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