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Basic Overview of Chemoinformatics
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Approaches to the Description and Prediction of the Binding Affinity of Small-Molecule Ligands to Macromolecular Receptors
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Handbook of Molecular Descriptors
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QSAR: Hansch Analysis and Related Approaches
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Hash codes for the identification and classification of molecular structure elements
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Drei neue Reaktionsdatenbanken
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Die IUCLID‐Datenbank ‐ Nutzen und Grenzen
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Principles of docking: An overview of search algorithms and a guide to scoring functions
inferredcites →https://doi.org/10.1002/qsar.200510183openalex-snapshot
Dock around the Clock – Current Status of Small Molecule Docking and Scoring
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Advances in Linear Free Energy Relationships
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Correlation Analysis in Chemistry
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The Integrated Gmelin Information System
inferredcites →https://doi.org/10.1016/0300-483x(95)03145-6openalex-snapshot
Hazardous substances data bank (HSDB) as a source of environmental fate information on chemicals
inferredcites →https://doi.org/10.1016/j.tox.2004.01.037openalex-snapshot
The U.S. National Library of Medicine’s Toxicology and Environmental Health Information Program
inferredcites →https://doi.org/10.1016/j.wpi.2004.12.001openalex-snapshot
INPADOC: 30 years of endeavours yet unmapped territories remain!
inferredcites →https://doi.org/10.1016/s0022-2836(77)80200-3openalex-snapshot
The protein data bank: A computer-based archival file for macromolecular structures
inferredcites →https://doi.org/10.1016/s1074-9098(99)00058-1openalex-snapshot
An overview of the Registry of Toxic Effects of Chemical Substances (RTECS): Critical information on chemical hazards
inferredcites →https://doi.org/10.1016/s1367-5931(99)80057-xopenalex-snapshot
Chemoinformatics — a new name for an old problem?
inferredcites →https://doi.org/10.1021/bk-1989-0400.ch008openalex-snapshot
A Universal Structure/Substructure Representation for PC-Host Communication
inferredcites →https://doi.org/10.1021/c160016a007openalex-snapshot
A Graph-Theoretic Algorithm for Matching Chemical Structures.
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A Chemical Structure Storage and Search System Developed at Du Pont.
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The Generation of a Unique Machine Description for Chemical Structures-A Technique Developed at Chemical Abstracts Service.
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Syntactical Proximity: Partial Syntactical Analysis of Natural Language Data Records
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Substructure Search by Set Reduction
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Searching for simple generic structures
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AUTONOM: system for computer translation of structural diagrams into IUPAC-compatible names. 2. Nomenclature of chains and rings
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Description of several chemical structure file formats used by computer programs developed at Molecular Design Limited
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SpecInfo: An integrated spectroscopic information system
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Substructure searching methods: Old and new
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Implementation of the Cahn-Ingold-Prelog System for Stereochemical Perception in the LHASA Program
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Comparison of Automatic Three-Dimensional Model Builders Using 639 X-ray Structures
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COGNOS: A Beilstein-Type System for Organizing Organic Reactions
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How the WLN began in 1949 and how it might be in 1999
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A relaxation algorithm for generic chemical structure screening
inferredcites →https://doi.org/10.1021/ci00047a023openalex-snapshot
Historic development of chemical notations
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inferredcites →https://doi.org/10.1021/ci00063a008openalex-snapshot
Theoretical aspects of ring perception and development of the extended set of smallest rings concept
inferredcites →https://doi.org/10.1021/ci00063a012openalex-snapshot
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inferredcites →https://doi.org/10.1021/ci00066a008openalex-snapshot
The Chemical Abstract's Service generic chemical (Markush) structure storage and retrieval capability. 1. Basic concepts
inferredcites →https://doi.org/10.1021/ci00067a006openalex-snapshot
Computerized retrieval of information on biosynthesis and metabolic pathways
inferredcites →https://doi.org/10.1021/ci00067a018openalex-snapshot
AUTONOM: system for computer translation of structural diagrams into IUPAC-compatible names. 1. General design
inferredcites →https://doi.org/10.1021/ci00068a012openalex-snapshot
Computer-assisted analysis and perception of stereochemical features in organic molecules using the CHIRON program
inferredcites →https://doi.org/10.1021/ci00068a023openalex-snapshot
Building and refining a knowledge base for synthetic organic chemistry via the methodology of inductive and deductive machine learning
inferredcites →https://doi.org/10.1021/ci0202638openalex-snapshot
Approaches to Understanding the Searching Behavior of CrossFire Users
inferredcites →https://doi.org/10.1021/ci60013a008openalex-snapshot
Hash Functions for Rapid Storage and Retrieval of Chemical Structures
inferredcites →https://doi.org/10.1021/ci60018a012openalex-snapshot
The Chemical Abstracts Service Chemical Registry System. II. Augmented Connectivity Molecular Formula
inferredcites →https://doi.org/10.1021/ci950173lopenalex-snapshot
The Sheffield Generic Structures Projecta Retrospective Review
inferredcites →https://doi.org/10.1021/ci9600364openalex-snapshot
Handling Genericity in Chemical Structures Using the Markush Darc Software
inferredcites →https://doi.org/10.1021/ci960089lopenalex-snapshot
Exploring Functional Group Transformations on CASREACT
inferredcites →https://doi.org/10.1021/ci960144qopenalex-snapshot
Chemical Databases from Springer Verlag
inferredcites →https://doi.org/10.1021/ci960322fopenalex-snapshot
A New Algorithm for Exhaustive Ring Perception in a Molecular Graph
inferredcites →https://doi.org/10.1021/ci980109eopenalex-snapshot
Molecular Diversity and Representativity in Chemical Databases
inferredcites →https://doi.org/10.1021/ci990052bopenalex-snapshot
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inferredcites →https://doi.org/10.1021/ci990086jopenalex-snapshot
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Bit-String Methods for Selective Compound Acquisition
inferredcites →https://doi.org/10.1021/ja00226a005openalex-snapshot
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The Atom Connectivity Matrix (ACM) and its Characteristic Polynomial (ACMCP): A New Computer-Oriented Chemical Nomenclature
inferredcites →https://doi.org/10.1021/ja01062a036openalex-snapshot
Deoxyribonucleoside-3′,5′ Cyclic Phosphates. Synthesis and Acid-Catalyzed and Enzymic Hydrolysis
inferredcites →https://doi.org/10.1021/jm00334a002openalex-snapshot
The Metabolic Fate of Thiabendazole in Sheep1
inferredcites →https://doi.org/10.1021/jm0582165openalex-snapshot
Searching Techniques for Databases of Two- and Three-Dimensional Chemical Structures
inferredcites →https://doi.org/10.1023/a:1020155510718openalex-snapshot
A review of protein-small molecule docking methods
inferredcites →https://doi.org/10.1023/a:1021271615909openalex-snapshot
Maximum common subgraph isomorphism algorithms for the matching of chemical structures
inferredcites →https://doi.org/10.1038/nrd1799openalex-snapshot
Computer-based de novo design of drug-like molecules
inferredcites →https://doi.org/10.1038/scientificamerican0666-42openalex-snapshot
Molecular Model-Building by Computer
inferredcites →https://doi.org/10.1039/b400678jopenalex-snapshot
Recent developments in automated structure elucidation of natural products
inferredcites →https://doi.org/10.1080/08893110410001664882openalex-snapshot
The Inorganic Crystal Structure Database (ICSD)—Present and Future
inferredcites →https://doi.org/10.1093/nar/27.1.10openalex-snapshot
DBcat: a catalog of biological databases
inferredcites →https://doi.org/10.1093/nar/28.1.8openalex-snapshot
DBcat: a catalog of 500 biological databases
inferredcites →https://doi.org/10.1093/nar/gkg088openalex-snapshot
DNA Data Bank of Japan (DDBJ) in XML
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BRENDA, the enzyme database: updates and major new developments
inferredcites →https://doi.org/10.1107/s0021889883010985openalex-snapshot
Analytical molecular surface calculation
inferredcites →https://doi.org/10.1111/j.1747-0285.2006.00384.xopenalex-snapshot
PHASE: A Novel Approach to Pharmacophore Modeling and 3D Database Searching
inferredcites →https://doi.org/10.1126/science.126.3278.819openalex-snapshot
Electronically Controlled Respirator
inferredcites →https://doi.org/10.1126/science.166.3902.178openalex-snapshot
Computer-Assisted Design of Complex Organic Syntheses
inferredcites →https://doi.org/10.1126/science.6879170openalex-snapshot
Solvent-Accessible Surfaces of Proteins and Nucleic Acids
inferredcites →https://doi.org/10.1145/321921.321925openalex-snapshot
An Algorithm for Subgraph Isomorphism
inferredcites →https://doi.org/10.1366/0003702914337894openalex-snapshot
JCAMP-CS: A Standard Exchange Format for Chemical Structure Information in Computer-Readable Form
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Basic Overview of Chemoinformatics.
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Molecular Similarity: Methods and Performance
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inferred← citeshttps://doi.org/10.1108/00012530810847335openalex-snapshot
A bibliometric analysis of the literature of chemoinformatics
inferred← citeshttps://doi.org/10.1108/jd-12-2018-0214openalex-snapshot
Citations to chemical databases in scholarly articles: to cite or not to cite?
inferred← citeshttps://doi.org/10.1109/icceee.2013.6633957openalex-snapshot
Mining lexico-syntactic patterns to extract chemical entities with their associated properties
inferred← citeshttps://doi.org/10.1109/icces.2015.7393011openalex-snapshot
Parallel ward clustering for chemical compounds using OpenCL
inferred← citeshttps://doi.org/10.1109/iccic.2015.7435668openalex-snapshot
Cluster based PSO in target prediction
inferred← citeshttps://doi.org/10.1109/infos.2014.7036702openalex-snapshot
Clustering of chemical data sets for drug discovery
inferred← citeshttps://doi.org/10.1109/infos.2014.7036710openalex-snapshot
Improving Jarvis-Patrick algorithm for drug discovery
inferred← citeshttps://doi.org/10.1126/science.aau5631openalex-snapshot
Prediction of higher-selectivity catalysts by computer-driven workflow and machine learning
inferred← citeshttps://doi.org/10.1142/s273741652450039xopenalex-snapshot
Repurposing FDA-Approved Drugs as Potential Inhibitors of SARS-CoV-2 PLpro: A Comprehensive Computational Study
inferred← citeshttps://doi.org/10.1146/annurev-anchem-071015-041734openalex-snapshot
Advanced Multidimensional Separations in Mass Spectrometry: Navigating the Big Data Deluge
inferred← citeshttps://doi.org/10.1155/2022/7270094openalex-snapshot
Structure-Based Virtual Screening, Docking, ADMET, Molecular Dynamics, and MM-PBSA Calculations for the Discovery of Potential Natural SARS-CoV-2 Helicase Inhibitors from the Traditional Chinese Medicine
inferred← citeshttps://doi.org/10.1155/joch/3651186openalex-snapshot
Identification of Apixaban as a Potential Inhibitor of the SARS‐CoV‐2 Main Protease: A Multistage Computational Study
inferred← citeshttps://doi.org/10.1177/0394632015588765openalex-snapshot
Current insights into computer-aided immunotherapeutic design strategies
inferred← citeshttps://doi.org/10.1177/13596535231199838openalex-snapshot
Computer-assisted drug discovery of potential natural inhibitors of the SARS-CoV-2 RNA-dependent RNA polymerase through a multi-phase in silico approach
inferred← citeshttps://doi.org/10.1177/13596535241305536openalex-snapshot
Repurposing FDA-approved drugs for COVID-19: targeting the main protease through multi-phase in silico approach
inferred← citeshttps://doi.org/10.1177/17475198241298547openalex-snapshot
Discovery of potential FDA-approved SARS-CoV-2 Papain-like protease inhibitors: A multi-phase in silico approach
inferred← citeshttps://doi.org/10.1177/17475198251367070openalex-snapshot
Computer-aided drug discovery of potential semisynthetic inhibitors for SARS-CoV-2 main protease: A multi-phase computational approach
inferred← citeshttps://doi.org/10.1177/1934578x241246738openalex-snapshot
Computer-Assisted Drug Discovery of Potential African Anti-SARS-CoV-2 Natural Products Targeting the Helicase Protein
inferred← citeshttps://doi.org/10.1177/21582440221134604openalex-snapshot
The Competitive Situation of the Cheminformatics Industry Based on Porter’s Model in Iran
inferred← citeshttps://doi.org/10.1186/1758-2946-2-8openalex-snapshot
Basic primitives for molecular diagram sketching
inferred← citeshttps://doi.org/10.1186/1758-2946-2-s1-p7openalex-snapshot
Comparing manual and automated extraction of chemical entities from documents
inferred← citeshttps://doi.org/10.1186/s13321-015-0075-5openalex-snapshot
Verifying the fully “Laplacianised” posterior Naïve Bayesian approach and more
inferred← citeshttps://doi.org/10.1186/s13321-018-0293-8openalex-snapshot
PubChem chemical structure standardization
inferred← citeshttps://doi.org/10.1186/s13321-025-00978-6openalex-snapshot
From molecules to data: the emerging impact of chemoinformatics in chemistry
inferred← citeshttps://doi.org/10.1248/cpb.c23-00839openalex-snapshot
Computer-Aided Drug Design Using the Fragment Molecular Orbital Method: Current Status and Future Applications for SBDD
inferred← citeshttps://doi.org/10.1371/journal.pcbi.1002214openalex-snapshot
Chemical Basis of Metabolic Network Organization
inferred← citeshttps://doi.org/10.1517/17460441.2011.598924openalex-snapshot
Web-based services for drug design and discovery
inferred← citeshttps://doi.org/10.2174/0115734064318640241112071225openalex-snapshot
Identification of Potential FDA-Approved Inhibitors of SARS-CoV-2 Helicase Through a Multistep In silico Approach: A Promising Prospect for COVID-19 Treatment
inferred← citeshttps://doi.org/10.2751/jcac.16.15openalex-snapshot
A Mini-review on Chemoinformatics Approaches for Drug Discovery
inferred← citeshttps://doi.org/10.3389/fchem.2023.1292027openalex-snapshot
Cheminformatics and artificial intelligence for accelerating agrochemical discovery
inferred← citeshttps://doi.org/10.3389/fimmu.2021.642383openalex-snapshot
Schistosomiasis Drug Discovery in the Era of Automation and Artificial Intelligence
inferred← citeshttps://doi.org/10.3390/biom12111719openalex-snapshot
Hybrid-Enhanced Siamese Similarity Models in Ligand-Based Virtual Screen
inferred← citeshttps://doi.org/10.3390/ijms12085304openalex-snapshot
Reviewing Ligand-Based Rational Drug Design: The Search for an ATP Synthase Inhibitor
inferred← citeshttps://doi.org/10.3390/ijms241411488openalex-snapshot
Recent Advances in Machine-Learning-Based Chemoinformatics: A Comprehensive Review
inferred← citeshttps://doi.org/10.3390/info1020060openalex-snapshot
Application of Information—Theoretic Concepts in Chemoinformatics
inferred← citeshttps://doi.org/10.3390/life12091407openalex-snapshot
Discovery of Potential SARS-CoV-2 Papain-like Protease Natural Inhibitors Employing a Multi-Phase In Silico Approach
inferred← citeshttps://doi.org/10.3390/metabo12111122openalex-snapshot
The Discovery of Potential SARS-CoV-2 Natural Inhibitors among 4924 African Metabolites Targeting the Papain-like Protease: A Multi-Phase In Silico Approach
inferred← citeshttps://doi.org/10.3390/molecules191016506openalex-snapshot
Diversity-Oriented Synthesis as a Tool for Chemical Genetics
inferred← citeshttps://doi.org/10.3390/molecules21020151openalex-snapshot
Chemoinformatics: Achievements and Challenges, a Personal View
inferred← citeshttps://doi.org/10.3390/pr10030530openalex-snapshot
Multi-Phase In Silico Discovery of Potential SARS-CoV-2 RNA-Dependent RNA Polymerase Inhibitors among 3009 Clinical and FDA-Approved Related Drugs
inferred← citeshttps://doi.org/10.3390/risks9010009openalex-snapshot
Global Stock Selection with Hidden Markov Model
inferred← citeshttps://doi.org/10.3390/sym12101616openalex-snapshot
Multivariate Chemometrics as a Strategy to Predict the Allergenic Nature of Food Proteins
inferred← citeshttps://doi.org/10.3390/sym14112349openalex-snapshot
The Generalized Inverse Sum Indeg Index of Some Graph Operations
inferred← citeshttps://doi.org/10.70675/2b63c353z8184z4bbbzbfbcz9ce124edd263openalex-snapshot
New methods of multiscale chemical space analysis : visualization of structure-activity relationships and structural pattern extraction
inferred← citeshttps://doi.org/10.70675/50158fa9z2b5fz48cfzb16cz4f95b63cb87fopenalex-snapshot
Property-enriched fragment descriptors for adaptive QSAR
inferred← citeshttps://doi.org/10.70675/763f9808zf2fez469ezba2cz56622b867580openalex-snapshot
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