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Chemoinformatics: a history

https://doi.org/10.1002/wcms.1
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Outgoing claims: the papers this work cites, builds on, or argues with.

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Chemical Abstracts Service Chemical Registry System: History, scope, and impacts
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“Scaffold-Hopping” by Topological Pharmacophore Search: A Contribution to Virtual Screening
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History of Quantitative Structure‐Activity Relationships
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From Narcosis to Hyperspace: The History of QSAR
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Chemoinformatics: A Textbook
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Chemoinformatics in Drug Discovery
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Handbook of Chemoinformatics
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Similarity methods in chemoinformatics
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Three‐dimensional computer modeling as an aid to drug design
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Mutual assignment of subspectra and substructures—A way to structure elucidation by 13C NMR spectroscopy
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A Fast Algorithm For Selecting Sets Of Dissimilar Molecules From Large Chemical Databases
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Dock around the Clock – Current Status of Small Molecule Docking and Scoring
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A Fast Flexible Docking Method using an Incremental Construction Algorithm
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3D QSAR in Drug Design
inferredcites →https://doi.org/10.1007/0-306-46873-5openalex-snapshot
Molecular Diversity in Drug Design
inferredcites →https://doi.org/10.1007/978-1-4020-6291-9openalex-snapshot
An Introduction To Chemoinformatics
inferredcites →https://doi.org/10.1007/978-3-642-73080-1_7openalex-snapshot
Ein automatisierter Molekülbaukasten
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Enhancing the diversity of a corporate database using chemical database clustering and analysis
inferredcites →https://doi.org/10.1007/bf00124324openalex-snapshot
A genetic algorithm for flexible molecular overlay and pharmacophore elucidation
inferredcites →https://doi.org/10.1007/bf00141577openalex-snapshot
A fast new approach to pharmacophore mapping and its application to dopaminergic and benzodiazepine agonists
inferredcites →https://doi.org/10.1016/0004-3702(78)90016-4openalex-snapshot
Simulation and evaluation of chemical synthesis—SECS: An application of artificial intelligence techniques
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Mechanical manipulation of chemical structure: Molform computation and substructure searching of organic structures by the use of cipherdirected, extended and random matrices
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Concerning one system of classification and codification of organic reactions
inferredcites →https://doi.org/10.1016/0020-0271(73)90059-4openalex-snapshot
A method for the automatic classification of chemical structures
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Computer analysis of protein-protein interaction
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A geometric approach to macromolecule-ligand interactions
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Pharmacophoric pattern matching in files of 3-D chemical structures: selection of interatomic distance screens
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Automated structure design in 3D
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Molecular Orbital Theory in Drug Research
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The central role of chemoinformatics
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Representation of the constitutional and stereochemical features of chemical systems in the computer assisted design of syntheses
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Chemoinformatics: What is it and How does it Impact Drug Discovery.
inferredcites →https://doi.org/10.1016/s0169-409x(96)00423-1openalex-snapshot
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
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Current state of the art of Markush topological search systems
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Use of Markush structure analysis techniques for descriptor generation and clustering of large combinatorial libraries
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A ‘Rule of Three’ for fragment-based lead discovery?
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Virtual screening—an overview
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Chemoinformatics — a new name for an old problem?
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Chapter 8 Machine Learning in Computational Chemistry
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Automated structure elucidation of several kinds of aliphatic and alicyclic compounds
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Computer-Assisted Organic Synthesis
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The Conformational Parameter in Drug Design: The Active Analog Approach
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A Graph-Theoretic Algorithm for Matching Chemical Structures.
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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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Installation and Operation of a Registry for Chemical Compounds.
inferredcites →https://doi.org/10.1021/c160030a007openalex-snapshot
107 Years of Line-Formula Notations (1861-1968)
inferredcites →https://doi.org/10.1021/c160050a013openalex-snapshot
Strategic Considerations in the Design of a Screening System for Substructure Searches of Chemical Structure Files
inferredcites →https://doi.org/10.1021/cc000073eopenalex-snapshot
Diverse Viewpoints on Computational Aspects of Molecular Diversity
inferredcites →https://doi.org/10.1021/ci00014a001openalex-snapshot
Substructure searching methods: Old and new
inferredcites →https://doi.org/10.1021/ci00031a009openalex-snapshot
Computer storage and retrieval of generic chemical structures in patents. 1. Introduction and general strategy
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The CAS ONLINE search system. 1. General system design and selection, generation, and use of search screens
inferredcites →https://doi.org/10.1021/ci00040a009openalex-snapshot
Computer-assisted examination of compounds for common three-dimensional substructures
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Atom pairs as molecular features in structure-activity studies: definition and applications
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Implementation of nearest-neighbor searching in an online chemical structure search system
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Implementation of nonhierarchic cluster analysis methods in chemical information systems: selection of compounds for biological testing and clustering of substructure search output
inferredcites →https://doi.org/10.1021/ci00056a002openalex-snapshot
Algorithms for the identification of three-dimensional maximal common substructures
inferredcites →https://doi.org/10.1021/ci00068a004openalex-snapshot
A user's view of chemical reaction information sources
inferredcites →https://doi.org/10.1021/ci060016uopenalex-snapshot
Chemoinformatics: Past, Present, and Future†
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An Efficient Design for Chemical Structure Searching. I. The Screens
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Selection of Descriptors According to Discrimination and Redundancy. Application to Chemical Structure Searching
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Substructure Retrieval by Means of the BASIC Fragment Search Dictionary Based on the Chemical Abstracts Service Chemical Registry III System
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The Chemical Abstracts Service Chemical Registry System. II. Augmented Connectivity Molecular Formula
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The Evaluation of an Automatically Indexed, Machine-Readable Chemical Reactions File
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History of Abstracting at Chemical Abstracts Service
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Recent Advances in Chemoinformatics
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Use of Structure−Activity Data To Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection
inferredcites →https://doi.org/10.1021/cr0102009openalex-snapshot
Chem-Bioinformatics: Comparative QSAR at the Interface between Chemistry and Biology
inferredcites →https://doi.org/10.1021/ja00226a005openalex-snapshot
Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
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Simulation and evaluation of chemical synthesis. Computer representation and manipulation of stereochemistry
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p-σ-π Analysis. A Method for the Correlation of Biological Activity and Chemical Structure
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Measuring Diversity: Experimental Design of Combinatorial Libraries for Drug Discovery
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A statistical-heuristic method for automated selection of drugs for screening
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Substructural analysis. Novel approach to the problem of drug design
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Chance correlations in structure-activity studies using multiple regression analysis
inferredcites →https://doi.org/10.1021/jm00334a001openalex-snapshot
A Mathematical Contribution to Structure-Activity Studies
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The hypothetical active site lattice. An approach to modelling active sites from data on inhibitor molecules
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Prediction of Protein−Ligand Interactions. Docking and Scoring: Successes and Gaps
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Three-Dimensional Pharmacophore Methods in Drug Discovery
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Neighborhood Behavior: A Useful Concept for Validation of “Molecular Diversity” Descriptors
inferredcites →https://doi.org/10.1021/jm9603781openalex-snapshot
A Virtual Screening Approach Applied to the Search for Trypanothione Reductase Inhibitors
inferredcites →https://doi.org/10.1023/a:1021271615909openalex-snapshot
Maximum common subgraph isomorphism algorithms for the matching of chemical structures
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Correlation of Biological Activity of Phenoxyacetic Acids with Hammett Substituent Constants and Partition Coefficients
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Computer-based de novo design of drug-like molecules
inferredcites →https://doi.org/10.1039/b104620aopenalex-snapshot
Computer-aided organic synthesis
inferredcites →https://doi.org/10.1073/pnas.53.1.134openalex-snapshot
TOPOLOGICAL MAPPING OF ORGANIC MOLECULES
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Structure-based design of nonpeptide inhibitors specific for the human immunodeficiency virus 1 protease.
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Automated site-directed drug design: a general algorithm for knowledge acquisition about hydrogen-bonding regions at protein surfaces
inferredcites →https://doi.org/10.1107/s0108768102003890openalex-snapshot
The Cambridge Structural Database: a quarter of a million crystal structures and rising
inferredcites →https://doi.org/10.1108/00012530810847335openalex-snapshot
A bibliometric analysis of the literature of chemoinformatics
inferredcites →https://doi.org/10.1126/science.126.3278.814openalex-snapshot
Finding Chemical Records by Digital Computers
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.1719636openalex-snapshot
Rusting of the Lock and Key Model for Protein-Ligand Binding
inferredcites →https://doi.org/10.1126/science.257.5073.1078openalex-snapshot
Structure-Based Strategies for Drug Design and Discovery
inferredcites →https://doi.org/10.1126/science.6104357openalex-snapshot
Three-Dimensional Molecular Modeling and Drug Design
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Real-Time Color Graphics in Studies of Molecular Interactions
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An Algorithm for Subgraph Isomorphism
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From chemical documentation to chemoinformatics: 50 years of chemical information science
inferredcites →https://doi.org/10.1186/1758-2946-1-3openalex-snapshot
Computer-assisted methods for molecular structure elucidation: realizing a spectroscopist's dream
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Physical and Molecular Properties of Agrochemicals: An Analysis of Screen Inputs, Hits, Leads, and Products

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Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Chemoinformatic Characterization of the Chemical Space and Molecular Diversity of Compound Libraries
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