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Atom Pair 2D-Fingerprints Perceive 3D-Molecular Shape and Pharmacophores for Very Fast Virtual Screening of ZINC and GDB-17
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Outgoing claims: the papers this work cites, builds on, or argues with.
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“Scaffold-Hopping” by Topological Pharmacophore Search: A Contribution to Virtual Screening
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The Design of Leadlike Combinatorial Libraries
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Virtual Exploration of the Small‐Molecule Chemical Universe below 160 Daltons
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Discovery of NMDA Glycine Site Inhibitors from the Chemical Universe Database GDB
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Classification of Organic Molecules by Molecular Quantum Numbers
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Ultrafast shape recognition to search compound databases for similar molecular shapes
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Visualisation and subsets of the chemical universe database GDB-13 for virtual screening
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Protein pocket and ligand shape comparison and its application in virtual screening
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Docking and chemoinformatic screens for new ligands and targets
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Virtual ligand screening: strategies, perspectives and limitations
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Similarity-based virtual screening using 2D fingerprints
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The impact of aromatic ring count on compound developability: further insights by examining carbo- and hetero-aromatic and -aliphatic ring types
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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
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A ‘Rule of Three’ for fragment-based lead discovery?
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Molecular substructure similarity searching: efficient retrieval in two-dimensional structure databases
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Novel Shape Descriptors for Molecular Graphs
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A Fast Algorithm for Searching for Molecules Containing a Pharmacophore in Very Large Virtual Combinatorial Libraries
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Atom pairs as molecular features in structure-activity studies: definition and applications
inferredcites →https://doi.org/10.1021/ci025599wopenalex-snapshot
Molecular Shape Diversity of Combinatorial Libraries: A Prerequisite for Broad Bioactivity
inferredcites →https://doi.org/10.1021/ci0498719openalex-snapshot
Similarity Searching of Chemical Databases Using Atom Environment Descriptors (MOLPRINT 2D): Evaluation of Performance
inferredcites →https://doi.org/10.1021/ci0500177openalex-snapshot
A Discussion of Measures of Enrichment in Virtual Screening: Comparing the Information Content of Descriptors with Increasing Levels of Sophistication
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Comprehensive Comparison of Ligand-Based Virtual Screening Tools Against the DUD Data set Reveals Limitations of Current 3D Methods
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Using Consensus-Shape Clustering To Identify Promiscuous Ligands and Protein Targets and To Choose the Right Query for Shape-Based Virtual Screening
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inferredcites →https://doi.org/10.1021/ci300030uopenalex-snapshot
Performance Evaluation of 2D Fingerprint and 3D Shape Similarity Methods in Virtual Screening
inferredcites →https://doi.org/10.1021/ci3001277openalex-snapshot
ZINC: A Free Tool to Discover Chemistry for Biology
inferredcites →https://doi.org/10.1021/ci300293fopenalex-snapshot
Plane of Best Fit: A Novel Method to Characterize the Three-Dimensionality of Molecules
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Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17
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Visualization and Virtual Screening of the Chemical Universe Database GDB-17
inferredcites →https://doi.org/10.1021/ci400206hopenalex-snapshot
SMIfp (SMILES fingerprint) Chemical Space for Virtual Screening and Visualization of Large Databases of Organic Molecules
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Screen3D: A Novel Fully Flexible High-Throughput Shape-Similarity Search Method
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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/ci700052xopenalex-snapshot
Comparison of Topological, Shape, and Docking Methods in Virtual Screening
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Toward High Throughput 3D Virtual Screening Using Spherical Harmonic Surface Representations
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How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information
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Comparison of Nonbinary Similarity Coefficients for Similarity Searching, Clustering and Compound Selection
inferredcites →https://doi.org/10.1021/ci900015bopenalex-snapshot
Unconventional 2D Shape Similarity Method Affords Comparable Enrichment as a 3D Shape Method in Virtual Screening Experiments
inferredcites →https://doi.org/10.1021/ci900419kopenalex-snapshot
Current Trends in Ligand-Based Virtual Screening: Molecular Representations, Data Mining Methods, New Application Areas, and Performance Evaluation
inferredcites →https://doi.org/10.1021/ci960373copenalex-snapshot
The Information Content of 2D and 3D Structural Descriptors Relevant to Ligand-Receptor Binding
inferredcites →https://doi.org/10.1021/cn3000422openalex-snapshot
Exploring Chemical Space for Drug Discovery Using the Chemical Universe Database
inferredcites →https://doi.org/10.1021/cn4002297openalex-snapshot
Discovery of Potent Positive Allosteric Modulators of the α3β2 Nicotinic Acetylcholine Receptor by a Chemical Space Walk in ChEMBL
inferredcites →https://doi.org/10.1021/cr00023a012openalex-snapshot
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inferredcites →https://doi.org/10.1021/ja401184gopenalex-snapshot
Stochastic Voyages into Uncharted Chemical Space Produce a Representative Library of All Possible Drug-Like Compounds
inferredcites →https://doi.org/10.1021/ja902302hopenalex-snapshot
970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13
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/jm050468iopenalex-snapshot
Scaffold Hopping through Virtual Screening Using 2D and 3D Similarity Descriptors: Ranking, Voting, and Consensus Scoring
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/jm100959gopenalex-snapshot
Identification of Selective Norbornane-Type Aspartate Analogue Inhibitors of the Glutamate Transporter 1 (GLT-1) from the Chemical Universe Generated Database (GDB)
inferredcites →https://doi.org/10.1021/jm300030ropenalex-snapshot
Synthesis and Nicotinic Receptor Activity of Chemical Space Analogues ofN-(3R)-1-Azabicyclo[2.2.2]oct-3-yl-4-chlorobenzamide (PNU-282,987) and 1,4-Diazabicyclo[3.2.2]nonane-4-carboxylic Acid 4-Bromophenyl Ester (SSR180711)
inferredcites →https://doi.org/10.1021/jm8001058openalex-snapshot
Assessment of Scaffold Hopping Efficiency by Use of Molecular Interaction Fingerprints
inferredcites →https://doi.org/10.1021/jm900818sopenalex-snapshot
Molecular Shape and Medicinal Chemistry: A Perspective
inferredcites →https://doi.org/10.1021/jm901241eopenalex-snapshot
Escape from Flatland: Increasing Saturation as an Approach to Improving Clinical Success
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inferredcites →https://doi.org/10.1038/nrd1086openalex-snapshot
Hit and lead generation: beyond high-throughput screening
inferredcites →https://doi.org/10.1039/c0md00020eopenalex-snapshot
Chemical space as a source for new drugs
inferredcites →https://doi.org/10.1039/c1md00017aopenalex-snapshot
Molecular obesity, potency and other addictions in drug discovery
inferredcites →https://doi.org/10.1093/nar/gkp456openalex-snapshot
PubChem: a public information system for analyzing bioactivities of small molecules
inferredcites →https://doi.org/10.1093/nar/gkr777openalex-snapshot
ChEMBL: a large-scale bioactivity database for drug discovery
inferredcites →https://doi.org/10.1093/nar/gku379openalex-snapshot
A multi-fingerprint browser for the ZINC database
inferredcites →https://doi.org/10.1186/1758-2946-4-27openalex-snapshot
USRCAT: real-time ultrafast shape recognition with pharmacophoric constraints
inferredcites →https://doi.org/10.1186/1758-2946-5-1openalex-snapshot
PubChem3D: conformer ensemble accuracy
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inferredcites →https://doi.org/10.2174/156802610791111489openalex-snapshot
Molecular Shape Technologies in Drug Discovery: Methods and Applications
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Recent Trends and Observations in the Design of High-Quality Screening Collections
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Additional file 1 of One molecular fingerprint to rule them all: drugs, biomolecules, and the metabolome
inferred← citeshttps://doi.org/10.6084/m9.figshare.26567282openalex-snapshot
Additional file 1 of Efficient virtual high-content screening using a distance-aware transformer model
inferred← citeshttps://doi.org/10.6084/m9.figshare.26719974openalex-snapshot
Additional file 1 of One chiral fingerprint to find them all
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