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SMIfp (SMILES fingerprint) Chemical Space for Virtual Screening and Visualization of Large Databases of Organic Molecules
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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The art and practice of structure-based drug design: A molecular modeling perspective
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“Scaffold-Hopping” by Topological Pharmacophore Search: A Contribution to Virtual Screening
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Virtual Exploration of the Small‐Molecule Chemical Universe below 160 Daltons
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Diamonds are a Chemist's Best Friend: Diamondoid Chemistry Beyond Adamantane
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Ueber die analytischen Figuren, welche in der Mathematik Bäume genannt werden und ihre Anwendung auf die Theorie chemischer Verbindungen
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Classification of Organic Molecules by Molecular Quantum Numbers
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The Scaffold Tree: An Efficient Navigation in the Scaffold Universe
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Visualisation and subsets of the chemical universe database GDB-13 for virtual screening
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Visualisation of the chemical space of fragments, lead-like and drug-like molecules in PubChem
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Cheminformatics approaches to analyze diversity in compound screening libraries
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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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Computational mapping tools for drug discovery
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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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Chemography: The Art of Navigating in Chemical Space
inferredcites →https://doi.org/10.1021/ci00057a005openalex-snapshot
SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
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SMILES. 2. Algorithm for generation of unique SMILES notation
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LINGO, an Efficient Holographic Text Based Method To Calculate Biophysical Properties and Intermolecular Similarities
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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A Novel Search Engine for Virtual Screening of Very Large Databases
inferredcites →https://doi.org/10.1021/ci060159gopenalex-snapshot
SMIREP: Predicting Chemical Activity from SMILES
inferredcites →https://doi.org/10.1021/ci100437eopenalex-snapshot
Using Inverted Indices for Accelerating LINGO Calculations
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Visual Characterization and Diversity Quantification of Chemical Libraries: 1. Creation of Delimited Reference Chemical Subspaces
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Discovery of α7-Nicotinic Receptor Ligands by Virtual Screening of the Chemical Universe Database GDB-13
inferredcites →https://doi.org/10.1021/ci300415dopenalex-snapshot
Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17
inferredcites →https://doi.org/10.1021/ci300513mopenalex-snapshot
MQN-Mapplet: Visualization of Chemical Space with Interactive Maps of DrugBank, ChEMBL, PubChem, GDB-11, and GDB-13
inferredcites →https://doi.org/10.1021/ci300535xopenalex-snapshot
Visualization and Virtual Screening of the Chemical Universe Database GDB-17
inferredcites →https://doi.org/10.1021/ci600338xopenalex-snapshot
The Scaffold Tree − Visualization of the Scaffold Universe by Hierarchical Scaffold Classification
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/ci800379qopenalex-snapshot
Characterization of Activity Landscapes Using 2D and 3D Similarity Methods: Consensus Activity Cliffs
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Chemoinformatic Analysis of Combinatorial Libraries, Drugs, Natural Products, and Molecular Libraries Small Molecule Repository
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Comparison of Nonbinary Similarity Coefficients for Similarity Searching, Clustering and Compound Selection
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Current Trends in Ligand-Based Virtual Screening: Molecular Representations, Data Mining Methods, New Application Areas, and Performance Evaluation
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Honeycomb Carbon: A Review of Graphene
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970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13
inferredcites →https://doi.org/10.1021/jm0608356openalex-snapshot
Benchmarking Sets for Molecular Docking
inferredcites →https://doi.org/10.1021/jm300687eopenalex-snapshot
Directory of Useful Decoys, Enhanced (DUD-E): Better Ligands and Decoys for Better Benchmarking
inferredcites →https://doi.org/10.1021/jm801514wopenalex-snapshot
Novel Chemical Space Exploration via Natural Products
inferredcites →https://doi.org/10.1021/jm901241eopenalex-snapshot
Escape from Flatland: Increasing Saturation as an Approach to Improving Clinical Success
inferredcites →https://doi.org/10.1023/a:1027232610247openalex-snapshot
Novel software tools for chemical diversity
inferredcites →https://doi.org/10.1038/nrd1086openalex-snapshot
Hit and lead generation: beyond high-throughput screening
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/gkq1126openalex-snapshot
DrugBank 3.0: a comprehensive resource for 'Omics' research on drugs
inferredcites →https://doi.org/10.1093/nar/gkr777openalex-snapshot
ChEMBL: a large-scale bioactivity database for drug discovery
inferredcites →https://doi.org/10.1126/science.1078239openalex-snapshot
Isolation and Structure of Higher Diamondoids, Nanometer-Sized Diamond Molecules
inferredcites →https://doi.org/10.1186/1758-2946-4-12openalex-snapshot
The Molecule Cloud - compact visualization of large collections of molecules
inferredcites →https://doi.org/10.2174/157340908786786010openalex-snapshot
Visualization of the Chemical Space in Drug Discovery
inferredcites →https://doi.org/10.2533/chimia.2011.863openalex-snapshot
Exploring the Chemical Space of Known and Unknown Organic Small Molecules at www.gdb.unibe.ch
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Virtual Ligand Screening Using PL-PatchSurfer2, a Molecular Surface-Based Protein–Ligand Docking Method
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Weighted edit distance optimized using genetic algorithm for SMILES-based compound similarity
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