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Noise Reduction Method for Molecular Interaction Energy: Application to in Silico Drug Screening and in Silico Target Protein Screening
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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/(sici)1097-0134(19981115)33:3<367::aid-prot6>3.0.co;2-wopenalex-snapshot
Flexible docking using tabu search and an empirical estimate of binding affinity
inferredcites →https://doi.org/10.1002/1096-987x(200009)21:12<1049::aid-jcc3>3.0.co;2-fopenalex-snapshot
How well does a restrained electrostatic potential (RESP) model perform in calculating conformational energies of organic and biological molecules?
inferredcites →https://doi.org/10.1002/1097-0134(20001101)41:2<173::aid-prot30>3.0.co;2-3openalex-snapshot
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inferredcites →https://doi.org/10.1002/jcc.540141112openalex-snapshot
General atomic and molecular electronic structure system
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ICM—A new method for protein modeling and design: Applications to docking and structure prediction from the distorted native conformation
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ConsDock: A new program for the consensus analysis of protein–ligand interactions
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Structure‐based identification of binding sites, native ligands and potential inhibitors for G‐protein coupled receptors
inferredcites →https://doi.org/10.1002/prot.20195openalex-snapshot
PREDICT modeling and in‐silico screening for G‐protein coupled receptors
inferredcites →https://doi.org/10.1002/prot.20217openalex-snapshot
FlexX‐Scan: Fast, structure‐based virtual screening
inferredcites →https://doi.org/10.1002/prot.20473openalex-snapshot
Virtual screening to enrich a compound collection with CDK2 inhibitors using docking, scoring, and composite scoring models
inferredcites →https://doi.org/10.1002/prot.340080302openalex-snapshot
Automated docking of substrates to proteins by simulated annealing
inferredcites →https://doi.org/10.1006/jmbi.1996.0477openalex-snapshot
A Fast Flexible Docking Method using an Incremental Construction Algorithm
inferredcites →https://doi.org/10.1006/jmbi.1996.0897openalex-snapshot
Development and validation of a genetic algorithm for flexible docking 1 1Edited by F. E. Cohen
inferredcites →https://doi.org/10.1016/0022-2836(82)90153-xopenalex-snapshot
A geometric approach to macromolecule-ligand interactions
inferredcites →https://doi.org/10.1016/0040-4020(80)80168-2openalex-snapshot
Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges
inferredcites →https://doi.org/10.1016/0959-440x(94)90268-2openalex-snapshot
Structure-based drug design
inferredcites →https://doi.org/10.1016/1074-5521(95)90283-xopenalex-snapshot
Predicting ligand binding to proteins by affinity fingerprinting
inferredcites →https://doi.org/10.1016/j.jmgm.2005.04.004openalex-snapshot
Similarities among receptor pockets and among compounds: Analysis and application to in silico ligand screening
inferredcites →https://doi.org/10.1021/jm000386oopenalex-snapshot
Coumarin and Chromen-4-one Analogues as Tautomerase Inhibitors of Macrophage Migration Inhibitory Factor: Discovery and X-ray Crystallography
inferredcites →https://doi.org/10.1021/jm034078copenalex-snapshot
Identification of “Latent Hits” in Compound Screening Collections
inferredcites →https://doi.org/10.1021/jm049222oopenalex-snapshot
A Novel Class of Inhibitors of Peptide Deformylase Discovered through High-Throughput Screening and Virtual Ligand Screening
inferredcites →https://doi.org/10.1021/jm049505gopenalex-snapshot
POT-DMC: A Virtual Screening Method for the Identification of Potent Hits
inferredcites →https://doi.org/10.1021/jm050480aopenalex-snapshot
Classification of Chemical Compounds by Protein−Compound Docking for Use in Designing a Focused Library
inferredcites →https://doi.org/10.1523/jneurosci.4723-04.2005openalex-snapshot
Structural Basis for a Broad But Selective Ligand Spectrum of a Mouse Olfactory Receptor: Mapping the Odorant-Binding Site
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/chin.200649220openalex-snapshot
Noise Reduction Method for Molecular Interaction Energy: Application to in Silico Drug Screening and in Silico Target Protein Screening.
inferred← citeshttps://doi.org/10.1002/minf.201600013openalex-snapshot
Quantitative Structure‐activity Relationship (QSAR) Models for Docking Score Correction
inferred← citeshttps://doi.org/10.1002/minf.201700120openalex-snapshot
Prediction of Protein−compound Binding Energies from Known Activity Data: Docking‐score‐based Method and its Applications
inferred← citeshttps://doi.org/10.1007/s12551-022-01015-8openalex-snapshot
Computer simulation of molecular recognition in biomolecular system: from in silico screening to generalized ensembles
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X-206 exhibits broad-spectrum anti-β-coronavirus activity, covering SARS-CoV-2 variants and drug-resistant isolates
inferred← citeshttps://doi.org/10.1016/j.jmgm.2007.07.001openalex-snapshot
Prediction of protein–ligand complex structure by docking software guided by other complex structures
inferred← citeshttps://doi.org/10.1016/j.jmgm.2008.10.003openalex-snapshot
A new method for in-silico drug screening and similarity search using molecular dynamics maximum volume overlap (MD-MVO) method
inferred← citeshttps://doi.org/10.1016/j.jmgm.2011.08.002openalex-snapshot
Protein–ligand docking guided by ligand pharmacophore-mapping experiment by NMR
inferred← citeshttps://doi.org/10.1016/j.yrtph.2013.07.010openalex-snapshot
Pressor mechanism evaluation for phytochemical compounds using in silico compound–protein interaction prediction
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Structure-Based Development of a Protein–Protein Interaction Inhibitor Targeting Tumor Necrosis Factor Receptor-Associated Factor 6
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inferred← citeshttps://doi.org/10.1021/ci200035qopenalex-snapshot
Definition of Drug-Likeness for Compound Affinity
inferred← citeshttps://doi.org/10.1021/ci200236xopenalex-snapshot
Selection of In Silico Drug Screening Results for G-Protein-Coupled Receptors by Using Universal Active Probes
inferred← citeshttps://doi.org/10.1021/ci800435xopenalex-snapshot
In Silico Fragment Screening by Replica Generation (FSRG) Method for Fragment-Based Drug Design
inferred← citeshttps://doi.org/10.1038/s41598-018-31852-1openalex-snapshot
Sertraline, chlorprothixene, and chlorpromazine characteristically interact with the REST-binding site of the corepressor mSin3, showing medulloblastoma cell growth inhibitory activities
inferred← citeshttps://doi.org/10.1038/s41598-019-55069-yopenalex-snapshot
A prospective compound screening contest identified broader inhibitors for Sirtuin 1
inferred← citeshttps://doi.org/10.1038/s41598-020-80722-2openalex-snapshot
Potential repurposing of four FDA approved compounds with antiplasmodial activity identified through proteome scale computational drug discovery and in vitro assay
inferred← citeshttps://doi.org/10.1038/sj.bjp.0707307openalex-snapshot
Chemogenomic approaches to rational drug design
inferred← citeshttps://doi.org/10.1109/biotechno.2008.10openalex-snapshot
In Silico Drug Screening Based on a Protein-Compound Affinity Matrix
inferred← citeshttps://doi.org/10.1155/2009/231780openalex-snapshot
A Similarity Search Using Molecular Topological Graphs
inferred← citeshttps://doi.org/10.1186/1471-2105-9-438openalex-snapshot
AMMOS: Automated Molecular Mechanics Optimization tool for in silico Screening
inferred← citeshttps://doi.org/10.1201/b19853-3openalex-snapshot
Software and Web Resources for Computer-Aided Molecular Modeling and Drug Discovery
inferred← citeshttps://doi.org/10.1517/17425255.2010.486399openalex-snapshot
Structural ensemble in computational drug screening
inferred← citeshttps://doi.org/10.2147/aabc.s3767openalex-snapshot
A method to enhance the hit ratio by a combination of structure-based drug screening and ligand-based screening
inferred← citeshttps://doi.org/10.3390/ph5121332openalex-snapshot
Integration of Ligand-Based Drug Screening with Structure-Based Drug Screening by Combining Maximum Volume Overlapping Score with Ligand Docking
inferred← citeshttps://doi.org/10.5571/syntheng.2.64openalex-snapshot
Advanced in-silico drug screening to achieve high hit ratio
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