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Unconventional 2D Shape Similarity Method Affords Comparable Enrichment as a 3D Shape Method in Virtual Screening Experiments
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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)1096-987x(19961115)17:14<1653::aid-jcc7>3.0.co;2-kopenalex-snapshot
A fast method of molecular shape comparison: A simple application of a Gaussian description of molecular shape
inferredcites →https://doi.org/10.1002/chin.200642205openalex-snapshot
Comparative Performance Assessment of the Conformational Model Generators Omega and Catalyst: A Large‐Scale Survey on the Retrieval of Protein‐Bound Ligand Conformations.
inferredcites →https://doi.org/10.1007/s10822-008-9189-4openalex-snapshot
Community benchmarks for virtual screening
inferredcites →https://doi.org/10.1016/0898-5529(90)90162-2openalex-snapshot
An alternative method for the alignment of molecular structures: Maximizing electrostatic and steric overlap
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/s1359-6446(02)02411-xopenalex-snapshot
Why do we need so many chemical similarity search methods?
inferredcites →https://doi.org/10.1021/ci00010a007openalex-snapshot
Similarity searching in databases of three-dimensional molecules and macromolecules
inferredcites →https://doi.org/10.1021/ci000327jopenalex-snapshot
Evaluation of Descriptors and Mini-Fingerprints for the Identification of Molecules with Similar Activity
inferredcites →https://doi.org/10.1021/ci034231bopenalex-snapshot
Comparison of Fingerprint-Based Methods for Virtual Screening Using Multiple Bioactive Reference Structures
inferredcites →https://doi.org/10.1021/ci050035oopenalex-snapshot
Clustering Chemical Databases Using Adaptable Projection Cells and MCS Similarity Values
inferredcites →https://doi.org/10.1021/ci060084gopenalex-snapshot
Comparative Performance Assessment of the Conformational Model Generators Omega and Catalyst: A Large-Scale Survey on the Retrieval of Protein-Bound Ligand Conformations
inferredcites →https://doi.org/10.1021/ci700052xopenalex-snapshot
Comparison of Topological, Shape, and Docking Methods in Virtual Screening
inferredcites →https://doi.org/10.1021/ci800322yopenalex-snapshot
Similarity Searching Using Fingerprints of Molecular Fragments Involved in Protein−Ligand Interactions
inferredcites →https://doi.org/10.1021/jm000392kopenalex-snapshot
Chemical Similarity Searches Using Latent Semantic Structural Indexing (LaSSI) and Comparison to TOPOSIM
inferredcites →https://doi.org/10.1021/jm000393copenalex-snapshot
Latent Semantic Structure Indexing (LaSSI) for Defining Chemical Similarity
inferredcites →https://doi.org/10.1021/jm040163oopenalex-snapshot
A Shape-Based 3-D Scaffold Hopping Method and Its Application to a Bacterial Protein−Protein Interaction
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/jm0603365openalex-snapshot
Comparison of Shape-Matching and Docking as Virtual Screening Tools
inferredcites →https://doi.org/10.1021/jm0608356openalex-snapshot
Benchmarking Sets for Molecular Docking
inferredcites →https://doi.org/10.1021/jm9806143openalex-snapshot
SQ: A Program for Rapidly Producing Pharmacophorically Relevent Molecular Superpositions
inferredcites →https://doi.org/10.1023/a:1016387816342openalex-snapshot
Effectiveness of graph-based and fingerprint-based similarity measures for virtual screening of 2D chemical structure databases
inferredcites →https://doi.org/10.1080/1062936021000058764openalex-snapshot
Mini-fingerprints for virtual screening: Design principles and generation of novel prototypes based on information theory
inferredcites →https://doi.org/10.1093/bioinformatics/btn186openalex-snapshot
A maximum common substructure-based algorithm for searching and predicting drug-like compounds
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9781118742785.ch15openalex-snapshot
MOLECULAR SIMILARITY ANALYSIS
inferred← citeshttps://doi.org/10.1002/cmdc.201300445openalex-snapshot
Prospective Virtual Screening in a Sparse Data Scenario: Design of Small‐Molecule TLR2 Antagonists
inferred← citeshttps://doi.org/10.1002/wcms.1128openalex-snapshot
Shape‐based similarity searching in chemical databases
inferred← citeshttps://doi.org/10.1007/978-1-0716-1787-8_13openalex-snapshot
Ultrahigh Throughput Protein–Ligand Docking with Deep Learning
inferred← citeshttps://doi.org/10.1007/978-1-60761-931-4_6openalex-snapshot
Application of QSAR and Shape Pharmacophore Modeling Approaches for Targeted Chemical Library Design
inferred← citeshttps://doi.org/10.1007/978-3-319-10226-9_1openalex-snapshot
Introduction to Molecular Similarity and Chemical Space
inferred← citeshttps://doi.org/10.1021/ci1002608openalex-snapshot
Electron Density Fingerprints (EDprints): Virtual Screening Using Assembled Information of Electron Density
inferred← citeshttps://doi.org/10.1021/ci400620fopenalex-snapshot
Screen3D: A Novel Fully Flexible High-Throughput Shape-Similarity Search Method
inferred← citeshttps://doi.org/10.1021/ci500232gopenalex-snapshot
Atom Pair 2D-Fingerprints Perceive 3D-Molecular Shape and Pharmacophores for Very Fast Virtual Screening of ZINC and GDB-17
inferred← citeshttps://doi.org/10.1055/s-0034-1396314openalex-snapshot
How to Valorize Biodiversity? Letʼs Go Hashing, Extracting, Filtering, Mining, Fishing
inferred← citeshttps://doi.org/10.1071/ch09463openalex-snapshot
Binding Mode Prediction of PDE4 Inhibitors: A Comparison of Modelling Methods
inferred← citeshttps://doi.org/10.1186/1758-2946-3-23openalex-snapshot
4D Flexible Atom-Pairs: An efficient probabilistic conformational space comparison for ligand-based virtual screening
inferred← citeshttps://doi.org/10.1186/s13321-014-0051-5openalex-snapshot
Stereoselective virtual screening of the ZINC database using atom pair 3D-fingerprints
inferred← citeshttps://doi.org/10.2174/156802610791111489openalex-snapshot
Molecular Shape Technologies in Drug Discovery: Methods and Applications
inferred← citeshttps://doi.org/10.4155/fmc.11.3openalex-snapshot
Graph-Based Similarity Concepts in Virtual Screening
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