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SABRE: Ligand/Structure-Based Virtual Screening Approach Using Consensus Molecular-Shape Pattern Recognition

https://doi.org/10.1021/ci4005496
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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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A fast method of molecular shape comparison: A simple application of a Gaussian description of molecular shape
inferredcites →https://doi.org/10.1002/bip.10207openalex-snapshot
Gaussian docking functions
inferredcites →https://doi.org/10.1002/jcc.540120212openalex-snapshot
A complete shape characterization for molecular charge densities represented by Gaussian‐type functions
inferredcites →https://doi.org/10.1002/prot.10232openalex-snapshot
A new test set for validating predictions of protein–ligand interaction
inferredcites →https://doi.org/10.1002/qua.560260716openalex-snapshot
Nonempirical approach to structure-activity studies
inferredcites →https://doi.org/10.1002/qua.560320818openalex-snapshot
Molecular similarity in aminothiol radioprotectors: A Randi? graph approach
inferredcites →https://doi.org/10.1007/978-1-60761-839-3_2openalex-snapshot
Molecular Similarity Measures
inferredcites →https://doi.org/10.1007/bf01164644openalex-snapshot
Topological shape analysis of chain molecules: An application of the GSTE principle
inferredcites →https://doi.org/10.1007/s10822-007-9167-2openalex-snapshot
Optimization of CAMD techniques 3. Virtual screening enrichment studies: a help or hindrance in tool selection?
inferredcites →https://doi.org/10.1016/j.bmcl.2011.05.086openalex-snapshot
Discovery of novel SecA inhibitors of Candidatus Liberibacter asiaticus by structure based design
inferredcites →https://doi.org/10.1016/j.cbpa.2004.04.008openalex-snapshot
Ligand identification for G-protein-coupled receptors: a lead generation perspective
inferredcites →https://doi.org/10.1016/j.drudis.2006.10.005openalex-snapshot
Similarity-based virtual screening using 2D fingerprints
inferredcites →https://doi.org/10.1016/j.jtbi.2011.04.018openalex-snapshot
Knowledge-based virtual screening of HLA-A*0201-restricted CD8+ T-cell epitope peptides from herpes simplex virus genome
inferredcites →https://doi.org/10.1016/j.sbi.2008.01.004openalex-snapshot
Flexible ligand docking to multiple receptor conformations: a practical alternative
inferredcites →https://doi.org/10.1016/s1359-6446(00)00015-5openalex-snapshot
High-throughput and virtual screening: core lead discovery technologies move towards integration
inferredcites →https://doi.org/10.1016/s1359-6446(01)02091-8openalex-snapshot
Virtual screening and fast automated docking methods
inferredcites →https://doi.org/10.1021/cb3005353openalex-snapshot
FluorinatedN,N-Dialkylaminostilbenes Repress Colon Cancer by Targeting MethionineS-Adenosyltransferase 2A
inferredcites →https://doi.org/10.1021/ci020368aopenalex-snapshot
Use of Catalyst Pharmacophore Models for Screening of Large Combinatorial Libraries
inferredcites →https://doi.org/10.1021/ci034027oopenalex-snapshot
FLUFF-BALL, A Template-Based Grid-Independent Superposition and QSAR Technique: Validation Using a Benchmark Steroid Data Set
inferredcites →https://doi.org/10.1021/ci050348jopenalex-snapshot
New Methods for Ligand-Based Virtual Screening: Use of Data Fusion and Machine Learning to Enhance the Effectiveness of Similarity Searching
inferredcites →https://doi.org/10.1021/ci100263popenalex-snapshot
Comprehensive Comparison of Ligand-Based Virtual Screening Tools Against the DUD Data set Reveals Limitations of Current 3D Methods
inferredcites →https://doi.org/10.1021/ci2002704openalex-snapshot
Rapid Shape-Based Ligand Alignment and Virtual Screening Method Based on Atom/Feature-Pair Similarities and Volume Overlap Scoring
inferredcites →https://doi.org/10.1021/ci200357yopenalex-snapshot
CrystalDock: A Novel Approach to Fragment-Based Drug Design
inferredcites →https://doi.org/10.1021/ci2004835openalex-snapshot
Virtual Screening Data Fusion Using Both Structure- and Ligand-Based Methods
inferredcites →https://doi.org/10.1021/ci200528dopenalex-snapshot
Recognizing Pitfalls in Virtual Screening: A Critical Review
inferredcites →https://doi.org/10.1021/ci200617dopenalex-snapshot
Ligand-Based Virtual Screening Approach Using a New Scoring Function
inferredcites →https://doi.org/10.1021/ci300601qopenalex-snapshot
Enhancing Molecular Shape Comparison by Weighted Gaussian Functions
inferredcites →https://doi.org/10.1021/ci700376copenalex-snapshot
Optimization of High Throughput Virtual Screening by Combining Shape-Matching and Docking Methods
inferredcites →https://doi.org/10.1021/ci800110popenalex-snapshot
FieldScreen: Virtual Screening Using Molecular Fields. Application to the DUD Data Set
inferredcites →https://doi.org/10.1021/ci800315dopenalex-snapshot
ShaEP: Molecular Overlay Based on Shape and Electrostatic Potential
inferredcites →https://doi.org/10.1021/ci8004226openalex-snapshot
How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information
inferredcites →https://doi.org/10.1021/ci8004308openalex-snapshot
Docking Ligands into Flexible and Solvated Macromolecules. 4. Are Popular Scoring Functions Accurate for this Class of Proteins?
inferredcites →https://doi.org/10.1021/ci900056copenalex-snapshot
Comparison of Several Molecular Docking Programs: Pose Prediction and Virtual Screening Accuracy
inferredcites →https://doi.org/10.1021/ci900204yopenalex-snapshot
LigMatch: A Multiple Structure-Based Ligand Matching Method for 3D Virtual Screening
inferredcites →https://doi.org/10.1021/ci900364wopenalex-snapshot
The Effect of Ligand-Based Tautomer and Protomer Prediction on Structure-Based Virtual Screening
inferredcites →https://doi.org/10.1021/ci900507gopenalex-snapshot
Comparative Evaluation of 3D Virtual Ligand Screening Methods: Impact of the Molecular Alignment on Enrichment
inferredcites →https://doi.org/10.1021/j100011a016openalex-snapshot
A Gaussian Description of Molecular Shape
inferredcites →https://doi.org/10.1021/ja00856a001openalex-snapshot
Characterization of molecular branching
inferredcites →https://doi.org/10.1021/jm0002634openalex-snapshot
Flexible Alignment of Small Molecules
inferredcites →https://doi.org/10.1021/jm001044lopenalex-snapshot
Protein-Based Virtual Screening of Chemical Databases. 1. Evaluation of Different Docking/Scoring Combinations
inferredcites →https://doi.org/10.1021/jm020503aopenalex-snapshot
Kinases, Homology Models, and High Throughput Docking
inferredcites →https://doi.org/10.1021/jm030896topenalex-snapshot
Improving Structure-Based Virtual Screening by Multivariate Analysis of Scoring Data
inferredcites →https://doi.org/10.1021/jm049092jopenalex-snapshot
Virtual Screening Workflow Development Guided by the “Receiver Operating Characteristic” Curve Approach. Application to High-Throughput Docking on Metabotropic Glutamate Receptor Subtype 4
inferredcites →https://doi.org/10.1021/jm050468iopenalex-snapshot
Scaffold Hopping through Virtual Screening Using 2D and 3D Similarity Descriptors: Ranking, Voting, and Consensus Scoring
inferredcites →https://doi.org/10.1021/jm0608356openalex-snapshot
Benchmarking Sets for Molecular Docking
inferredcites →https://doi.org/10.1021/jm061277yopenalex-snapshot
Diverse, High-Quality Test Set for the Validation of Protein−Ligand Docking Performance
inferredcites →https://doi.org/10.1021/jm981037lopenalex-snapshot
F lex S: A Method for Fast Flexible Ligand Superposition
inferredcites →https://doi.org/10.1021/jp953707uopenalex-snapshot
A Gaussian Description of Molecular Shape
inferredcites →https://doi.org/10.1021/np300890hopenalex-snapshot
Assessing the Regioselectivity of OleD-Catalyzed Glycosylation with a Diverse Set of Acceptors
inferredcites →https://doi.org/10.1021/ol3024924openalex-snapshot
Probing the Regiospecificity of Enzyme-Catalyzed Steroid Glycosylation
inferredcites →https://doi.org/10.1023/a:1021954728347openalex-snapshot
A comparison of the pharmacophore identification programs: Catalyst, DISCO and GASP
inferredcites →https://doi.org/10.1038/npre.2011.6116openalex-snapshot
In-silico Predictive Mutagenicity Model Generation Using Supervised Learning Approaches
inferredcites →https://doi.org/10.1038/nrd1549openalex-snapshot
Docking and scoring in virtual screening for drug discovery: methods and applications
inferredcites →https://doi.org/10.1038/scientificamerican0986-40openalex-snapshot
Predicting Chemistry from Topology
inferredcites →https://doi.org/10.1039/b409865jopenalex-snapshot
Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures
inferredcites →https://doi.org/10.1146/annurev.biophys.32.110601.142532openalex-snapshot
Molecular Recognition and Docking Algorithms
inferredcites →https://doi.org/10.1186/1758-2946-1-1openalex-snapshot
Grand challenges for cheminformatics
inferredcites →https://doi.org/10.1186/1758-2946-1-21openalex-snapshot
Virtual screening of bioassay data
inferredcites →https://doi.org/10.1208/s12248-012-9322-0openalex-snapshot
Structure-Based Virtual Screening for Drug Discovery: a Problem-Centric Review
inferredcites →https://doi.org/10.3109/14756366.2010.535795openalex-snapshot
Discovery of potential pancreatic cholesterol esterase inhibitors using pharmacophore modelling, virtual screening, and optimization studies

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

inferred← citeshttps://doi.org/10.1002/poc.3658openalex-snapshot
Recognition of nucleophilic substitution reaction mechanisms of carboxylic esters based on support vector machine
inferred← citeshttps://doi.org/10.1016/j.bmcl.2015.08.040openalex-snapshot
Performance evaluation of structure based and ligand based virtual screening methods on ten selected anti-cancer targets
inferred← citeshttps://doi.org/10.1016/j.jmgm.2022.108143openalex-snapshot
Molecular docking and molecular dynamics simulations studies on the protective and pathogenic roles of the amyloid-β peptide between herpesvirus infection and Alzheimer's disease
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00089openalex-snapshot
Mapping Ligand-Shape Space for Protein–Ligand Systems: Distinguishing Key-in-Lock and Hand-in-Glove Proteins
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00134openalex-snapshot
VS-APPLE: A Virtual Screening Algorithm Using Promiscuous Protein–Ligand Complexes
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00279openalex-snapshot
Application of Shape Similarity in Pose Selection and Virtual Screening in CSARdock2014 Exercise
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00418openalex-snapshot
Predictive Power of Different Types of Experimental Restraints in Small Molecule Docking: A Review
inferred← citeshttps://doi.org/10.1021/ci500025ropenalex-snapshot
Novel Mycosin Protease MycP1 Inhibitors Identified by Virtual Screening and 4D Fingerprints
inferred← citeshttps://doi.org/10.1021/ci5003872openalex-snapshot
Application of the 4D Fingerprint Method with a Robust Scoring Function for Scaffold-Hopping and Drug Repurposing Strategies
inferred← citeshttps://doi.org/10.1128/aac.00186-17openalex-snapshot
Peptide Inhibitors Targeting the Neisseria gonorrhoeae Pivotal Anaerobic Respiration Factor AniA
inferred← citeshttps://doi.org/10.1517/17460441.2015.1016497openalex-snapshot
Maximizing computational tools for successful drug discovery
inferred← citeshttps://doi.org/10.2142/biophysico.13.0_149openalex-snapshot
Importance of consensus region of multiple-ligand templates in a virtual screening method
inferred← citeshttps://doi.org/10.3389/fchem.2018.00315openalex-snapshot
Advances in the Development of Shape Similarity Methods and Their Application in Drug Discovery
inferred← citeshttps://doi.org/10.4155/fmc-2018-0076openalex-snapshot
A Review of Ligand-Based Virtual Screening Web Tools and Screening Algorithms in Large Molecular Databases in the Age of Big Data
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