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Chemoinformatics: Past, Present, and Future†
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Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/ange.19850970818openalex-snapshot
Berechnung der Ladungsverteilung in konjugierten Systemen durch eine Quantifizierung des Mesomeriekonzeptes
inferredcites →https://doi.org/10.1002/ange.19850970819openalex-snapshot
Selektive1H,13C-NOE-Differenzspektroskopie zur Strukturaufklärung
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Computergestützte Planung organisch‐chemischer Synthesen: die zweite Programmgeneration
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Schellman Motif in Dehydrooligopeptides: Crystal and Molecular Structure of Boc‐Val‐ΔPhe‐Leu‐Phe‐Ala‐ΔPhe‐Leu‐OMe
inferredcites →https://doi.org/10.1002/hlca.19720550220openalex-snapshot
Strukturaufklärung organischer Verbindungen durch computerunterstützten Vergleich spektraler Daten
inferredcites →https://doi.org/10.1002/mrc.1270070211openalex-snapshot
Mutual assignment of subspectra and substructures—A way to structure elucidation by 13C NMR spectroscopy
inferredcites →https://doi.org/10.1002/mrc.1270150408openalex-snapshot
Prediction of proton magnetic resonance shifts: The dependence on hydrogen charges obtained by iterative partial equalization of orbital electronegativity
inferredcites →https://doi.org/10.1002/oms.1210130409openalex-snapshot
A quality index for reference mass spectra
inferredcites →https://doi.org/10.1002/qsar.200430877openalex-snapshot
Comparison of Different Classification Methods Applied to a Mode of Toxic Action Data Set
inferredcites →https://doi.org/10.1002/recl.19921110603openalex-snapshot
A preliminary appraisal of selected problems in computer‐assisted organic synthesis
inferredcites →https://doi.org/10.1002/recl.19921110606openalex-snapshot
Computer‐executed synthesis planning, a progress report
inferredcites →https://doi.org/10.1006/jmbi.1993.1074openalex-snapshot
Identification of Tertiary Structure Resemblance in Proteins Using a Maximal Common Subgraph Isomorphism Algorithm
inferredcites →https://doi.org/10.1007/978-3-642-73283-6openalex-snapshot
Software-Entwicklung in der Chemie 2
inferredcites →https://doi.org/10.1007/978-3-642-73975-0_19openalex-snapshot
Building a Structure-Oriented Numerical Factual Database
inferredcites →https://doi.org/10.1007/978-3-642-75430-2openalex-snapshot
Software Development in Chemistry 4
inferredcites →https://doi.org/10.1007/978-94-015-8488-3_7openalex-snapshot
PROTEP: A Program for Graph-Theoretic Similarity Searching of the 3-D Structures in the Protein Data Bank
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/10.1007/bf01680558openalex-snapshot
WIZARD: AI in conformational analysis
inferredcites →https://doi.org/10.1007/bf02174466openalex-snapshot
SPROUT, HIPPO and CAESA: Tools for de novo structure generation and estimation of synthetic accessibility
inferredcites →https://doi.org/10.1007/s002160100757openalex-snapshot
An expert system for automated structure elucidation utilizing 1 H- 1 H, 13 C- 1 H and 15 N- 1 H 2D NMR correlations
inferredcites →https://doi.org/10.1007/s0089400060379openalex-snapshot
Molecular Modeling of Fullerene Dendrimers
inferredcites →https://doi.org/10.1007/s0089490050141openalex-snapshot
Encyclopedia of Computational Chemistry
inferredcites →https://doi.org/10.1016/0014-5793(92)80475-vopenalex-snapshot
Three‐dimensional structural resemblance between leucine aminopeptidase and carboxypeptidase A revealed by graph‐theoretical techniques
inferredcites →https://doi.org/10.1016/0014-5793(93)81523-3openalex-snapshot
Three‐dimensional structural resemblance between the ribonuclease H and connection domains of HIV reverse transcriptase and the ATPase fold revealed using graph theoretical techniques
inferredcites →https://doi.org/10.1016/0022-2836(90)90312-aopenalex-snapshot
Use of techniques derived from graph theory to compare secondary structure motifs in proteins
inferredcites →https://doi.org/10.1016/0022-2860(76)80018-xopenalex-snapshot
Mathematical synthesis and analysis of molecular structures
inferredcites →https://doi.org/10.1016/0039-128x(68)90048-2openalex-snapshot
The wiswesser line-formula chemical notation
inferredcites →https://doi.org/10.1016/0040-4020(96)00873-3openalex-snapshot
HOLOWin: a fast way to search for tandem reactions with computer. Application to the taxane framework
inferredcites →https://doi.org/10.1016/0160-9327(84)90026-7openalex-snapshot
Total synthesis of natural products: The ‘Chiron’ approach
inferredcites →https://doi.org/10.1016/0160-9327(87)90262-6openalex-snapshot
Computer-assisted structure elucidation
inferredcites →https://doi.org/10.1016/0169-7439(93)80105-qopenalex-snapshot
The CSEARCH-NMR data base approach to solve frequent questions concerning substituent effects on 13C NMR chemical shifts
inferredcites →https://doi.org/10.1016/0263-7855(86)80088-1openalex-snapshot
Pharmacophoric pattern matching in files of 3-D chemical structures: selection of interatomic distance screens
inferredcites →https://doi.org/10.1016/0263-7855(87)80044-9openalex-snapshot
Pharmacophoric pattern matching in files of 3D chemical structures: evaluation of search performance
inferredcites →https://doi.org/10.1016/0898-5529(88)90026-7openalex-snapshot
Transputer implementations of chemical substructure searching algorithms
inferredcites →https://doi.org/10.1016/0898-5529(90)90165-5openalex-snapshot
Experiences building and searching the Chapman & Hall Dictionary of Drugs
inferredcites →https://doi.org/10.1016/j.tetlet.2004.07.082openalex-snapshot
Structure-based predictions of 1H NMR chemical shifts of sesquiterpene lactones using neural networks
inferredcites →https://doi.org/10.1016/s0003-2670(00)82062-0openalex-snapshot
Computer-assisted reaction prediction and synthesis design
inferredcites →https://doi.org/10.1016/s0003-2670(00)82071-1openalex-snapshot
Automated derivation of reaction rules for the EROS 6.0 system for reaction prediction
inferredcites →https://doi.org/10.1016/s0003-2670(00)82078-4openalex-snapshot
Ein strukturgenerator für molekulare graphen
inferredcites →https://doi.org/10.1016/s0003-2670(00)83782-4openalex-snapshot
The application of two-dimensional nuclear magnetic resonance spectroscopy in computer-assisted structure elucidation
inferredcites →https://doi.org/10.1016/s0003-2670(00)84984-3openalex-snapshot
Computer system for structure recognition of polyatomic molecules by i.r., n.m.r., u.v. and m.s. methods
inferredcites →https://doi.org/10.1016/s0003-2670(00)85457-4openalex-snapshot
Optimization of search algorithms for a mass spectra library
inferredcites →https://doi.org/10.1016/s0003-2670(00)86200-5openalex-snapshot
Computer-supported Spectroscopic Databases
inferredcites →https://doi.org/10.1016/s0003-2670(01)83100-7openalex-snapshot
Hose — a novel substructure code
inferredcites →https://doi.org/10.1016/s0003-2670(01)83203-7openalex-snapshot
Computer-aided structural analysis of organic compounds by an artificial intelligence system
inferredcites →https://doi.org/10.1016/s0003-2670(01)83553-4openalex-snapshot
The darcpluridata system: the 13C-n.m.r. data bank
inferredcites →https://doi.org/10.1016/s0040-4020(01)97318-1openalex-snapshot
Representation of the constitutional and stereochemical features of chemical systems in the computer assisted design of syntheses
inferredcites →https://doi.org/10.1016/s0040-4020(01)98935-5openalex-snapshot
Script: interactive molecular geometrical treatments on the basis of computer-drawn chemical formula
inferredcites →https://doi.org/10.1016/s0040-4039(00)81976-0openalex-snapshot
Residual electronegativity - an empirical quantification of polar influences and its application to the proton affinity of amines
inferredcites →https://doi.org/10.1016/s0223-5234(01)01309-5openalex-snapshot
Rational approaches to drug design
inferredcites →https://doi.org/10.1016/s1093-3263(97)00089-2openalex-snapshot
Clique-Detection Algorithms for Matching Three-Dimensional Molecular Structures
inferredcites →https://doi.org/10.1016/s1093-3263(98)00014-xopenalex-snapshot
SLASH: a program for analysing the functional groups in molecules
inferredcites →https://doi.org/10.1021/ac010737mopenalex-snapshot
Prediction of 1 H NMR Chemical Shifts Using Neural Networks
inferredcites →https://doi.org/10.1021/ac50057a024openalex-snapshot
Direct mass spectrometric determination of silicone membrane permeable electrochemical products
inferredcites →https://doi.org/10.1021/ac50064a019openalex-snapshot
Computer program for the analysis of infrared spectra
inferredcites →https://doi.org/10.1021/ac60043a021openalex-snapshot
Punched Card Catalog of Mass Spectra Useful in Qualitative Analysis
inferredcites →https://doi.org/10.1021/ac60058a016openalex-snapshot
New Codes for Hollerith-Type Punched Cards
inferredcites →https://doi.org/10.1021/ac60058a017openalex-snapshot
Spectrometric Analysis Employing Punch Card Calculators
inferredcites →https://doi.org/10.1021/ac60352a049openalex-snapshot
Comparison of mass spectra of some biologically important compounds as obtained by various ionization techniques
inferredcites →https://doi.org/10.1021/bk-1977-0061openalex-snapshot
Computer-Assisted Organic Synthesis
inferredcites →https://doi.org/10.1021/bk-1989-0400openalex-snapshot
Chemical Structure Information Systems
inferredcites →https://doi.org/10.1021/c160016a007openalex-snapshot
A Graph-Theoretic Algorithm for Matching Chemical Structures.
inferredcites →https://doi.org/10.1021/c160016a008openalex-snapshot
A Chemical Structure Storage and Search System Developed at Du Pont.
inferredcites →https://doi.org/10.1021/c160017a018openalex-snapshot
The Generation of a Unique Machine Description for Chemical Structures-A Technique Developed at Chemical Abstracts Service.
inferredcites →https://doi.org/10.1021/c160017a019openalex-snapshot
A Connectivity Code for Use in Describing Chemical Structures.
inferredcites →https://doi.org/10.1021/c160027a005openalex-snapshot
Organic Search and Display using a Connectivity Matrix Derived from Wiswesser Notation
inferredcites →https://doi.org/10.1021/c160027a006openalex-snapshot
Documentation of Chemical Reactions by Computer Analysis of Structural Changes
inferredcites →https://doi.org/10.1021/cen-v030n033.p3393openalex-snapshot
122nd National Meeting American Chemical Society
inferredcites →https://doi.org/10.1021/ci00004a017openalex-snapshot
Structure generation of constitutional isomers from structural fragments
inferredcites →https://doi.org/10.1021/ci00004a018openalex-snapshot
Subductive and inductive derivation for designing molecules of high symmetry
inferredcites →https://doi.org/10.1021/ci00007a012openalex-snapshot
Description of several chemical structure file formats used by computer programs developed at Molecular Design Limited
inferredcites →https://doi.org/10.1021/ci00007a013openalex-snapshot
Computer-aided molecular formula determination from mass, proton and carbon-13 NMR spectra
inferredcites →https://doi.org/10.1021/ci00009a020openalex-snapshot
Hyperstructure model for chemical structure handling: generation and atom-by-atom searching of hyperstructures
inferredcites →https://doi.org/10.1021/ci00014a004openalex-snapshot
Structure searching in chemical databases by direct lookup methods
inferredcites →https://doi.org/10.1021/ci00017a013openalex-snapshot
Computation and management of chemical properties in CACTVS: An extensible networked approach toward modularity and compatibility
inferredcites →https://doi.org/10.1021/ci00017a014openalex-snapshot
Context description in synthesis planning
inferredcites →https://doi.org/10.1021/ci00017a015openalex-snapshot
Lilith: From childhood to adolescence
inferredcites →https://doi.org/10.1021/ci00020a030openalex-snapshot
Application of the Maximal Common Substructure Algorithm to Automatic Interpretation of 13C-NMR Spectra
inferredcites →https://doi.org/10.1021/ci00024a015openalex-snapshot
COGNOS: A Beilstein-Type System for Organizing Organic Reactions
inferredcites →https://doi.org/10.1021/ci00031a009openalex-snapshot
Computer storage and retrieval of generic chemical structures in patents. 1. Introduction and general strategy
inferredcites →https://doi.org/10.1021/ci000407nopenalex-snapshot
SENECA: A Platform-Independent, Distributed, and Parallel System for Computer-Assisted Structure Elucidation in Organic Chemistry
inferredcites →https://doi.org/10.1021/ci00042a006openalex-snapshot
Chemical inference. 2. Formalization of the language of organic chemistry: generic systematic nomenclature
inferredcites →https://doi.org/10.1021/ci00044a010openalex-snapshot
DARC-SYNOPSYS. Designing specific reaction data banks: application to KETO-REACT
inferredcites →https://doi.org/10.1021/ci00044a011openalex-snapshot
Question of data format in organic chemistry
inferredcites →https://doi.org/10.1021/ci000464gopenalex-snapshot
Comparison of Knowledge-Based and Distance Geometry Approaches for Generation of Molecular Conformations
inferredcites →https://doi.org/10.1021/ci00046a002openalex-snapshot
Atom pairs as molecular features in structure-activity studies: definition and applications
inferredcites →https://doi.org/10.1021/ci00046a003openalex-snapshot
Computer code for producing Eh-pH plots of equilibrium chemical systems
inferredcites →https://doi.org/10.1021/ci00046a010openalex-snapshot
CSEARCH: a computer program for identification of organic compounds and fully automated assignment of carbon-13 nuclear magnetic resonance spectra
inferredcites →https://doi.org/10.1021/ci00046a011openalex-snapshot
A concise connection table based on systematic nomenclatural terms
inferredcites →https://doi.org/10.1021/ci00047a021openalex-snapshot
Retrieval and interpretative computer programs for mass spectrometry
inferredcites →https://doi.org/10.1021/ci00047a022openalex-snapshot
Structure elucidation system using structural information from multisources: CHEMICS
inferredcites →https://doi.org/10.1021/ci00047a023openalex-snapshot
Historic development of chemical notations
inferredcites →https://doi.org/10.1021/ci00056a002openalex-snapshot
Algorithms for the identification of three-dimensional maximal common substructures
inferredcites →https://doi.org/10.1021/ci00056a003openalex-snapshot
Expert system for machine-aided indexing
inferredcites →https://doi.org/10.1021/ci00058a009openalex-snapshot
Structure generation by reduction: a new strategy for computer-assisted structure elucidation
inferredcites →https://doi.org/10.1021/ci00061a003openalex-snapshot
Introduction of two-dimensional NMR spectral information to an automated structure elucidation system, CHEMICS. Utilization of 2D-INADEQUATE information
inferredcites →https://doi.org/10.1021/ci00061a004openalex-snapshot
An expert-database system for sample preparation by microwave dissolution. 1. Selection of analytical descriptors
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/ci00066a009openalex-snapshot
Computer tool kit for chemists. 1. Design considerations for interfaces
inferredcites →https://doi.org/10.1021/ci00067a016openalex-snapshot
Conformational freedom in 3-D databases. 1. Techniques
inferredcites →https://doi.org/10.1021/ci00067a017openalex-snapshot
Automated conformational analysis and structure generation: algorithms for molecular perception
inferredcites →https://doi.org/10.1021/ci00068a009openalex-snapshot
ChemInform - an integrated information system on chemical reactions
inferredcites →https://doi.org/10.1021/ci00068a022openalex-snapshot
Synthesis simulation by synthon substitution
inferredcites →https://doi.org/10.1021/ci010056sopenalex-snapshot
Enhanced CACTVS Browser of the Open NCI Database
inferredcites →https://doi.org/10.1021/ci0101096openalex-snapshot
Automatic Spectra Interpretation, Structure Generation, and Ranking
inferredcites →https://doi.org/10.1021/ci0255681openalex-snapshot
Design and Analysis of a Combinatorial Library of HEPT Analogues: Comparison of Selection Methodologies and Inspection of the Actually Covered Chemical Space
inferredcites →https://doi.org/10.1021/ci025605oopenalex-snapshot
CLIP: Similarity Searching of 3D Databases Using Clique Detection
inferredcites →https://doi.org/10.1021/ci034057ropenalex-snapshot
HOUDINI: A New Approach to Computer-Based Structure Generation
inferredcites →https://doi.org/10.1021/ci034058jopenalex-snapshot
Applications of a HOUDINI-Based Structure Elucidation System
inferredcites →https://doi.org/10.1021/ci0341060openalex-snapshot
Structure Elucidator: A Versatile Expert System for Molecular Structure Elucidation from 1D and 2D NMR Data and Molecular Fragments
inferredcites →https://doi.org/10.1021/ci0342369openalex-snapshot
De Novo Generation of Molecular Structures Using Optimization To Select Graphs on a Given Lattice
inferredcites →https://doi.org/10.1021/ci0496853openalex-snapshot
Prospective Exploration of Synthetically Feasible, Medicinally Relevant Chemical Space
inferredcites →https://doi.org/10.1021/ci0498463openalex-snapshot
2D-3D Migration of Large Chemical Inventories with Conformational Multiplication. Application of the Genetic Algorithm
inferredcites →https://doi.org/10.1021/ci049956+openalex-snapshot
Structure Elucidation from 2D NMR Spectra Using the StrucEluc Expert System: Detection and Removal of Contradictions in the Data
inferredcites →https://doi.org/10.1021/ci050390eopenalex-snapshot
VET: A Tool for Reaction Plausibility Checking
inferredcites →https://doi.org/10.1021/ci60008a011openalex-snapshot
A Flexible Interactive Graphics System for Searching Atom Connectivity Matrices
inferredcites →https://doi.org/10.1021/ci60015a007openalex-snapshot
Structural Search Codes for On-Line Compound Registration
inferredcites →https://doi.org/10.1021/ci60015a008openalex-snapshot
The Production of Machine-Readable Descriptions of Chemical Reactions Using Wiswesser Line Notations
inferredcites →https://doi.org/10.1021/ci60017a013openalex-snapshot
Substructure Retrieval by Means of the BASIC Fragment Search Dictionary Based on the Chemical Abstracts Service Chemical Registry III System
inferredcites →https://doi.org/10.1021/ci60022a008openalex-snapshot
The Evaluation of an Automatically Indexed, Machine-Readable Chemical Reactions File
inferredcites →https://doi.org/10.1021/ci9501498openalex-snapshot
Past Perfect, Present Perfect, Future PerfectQuality Assessment and Quality Control Mechanisms at Beilstein
inferredcites →https://doi.org/10.1021/ci950164copenalex-snapshot
The Coding of the Three-Dimensional Structure of Molecules by Molecular Transforms and Its Application to Structure-Spectra Correlations and Studies of Biological Activity
inferredcites →https://doi.org/10.1021/ci960088topenalex-snapshot
Managing the Combinatorial Explosion
inferredcites →https://doi.org/10.1021/ci970115vopenalex-snapshot
Distributed Heuristic Synthesis Search
inferredcites →https://doi.org/10.1021/ci990433popenalex-snapshot
Simulation of Organic Reactions: From the Degradation of Chemicals to Combinatorial Synthesis
inferredcites →https://doi.org/10.1021/cr00023a012openalex-snapshot
From atoms and bonds to three-dimensional atomic coordinates: automatic model builders
inferredcites →https://doi.org/10.1021/ja00010a018openalex-snapshot
The role of two-dimensional nuclear magnetic resonance spectroscopy in computer-enhanced structure elucidation
inferredcites →https://doi.org/10.1021/ja00010a019openalex-snapshot
Structure elucidation of a novel antibiotic of the vancomycin group. The influence of ion-dipole interactions on peptide backbone conformation
inferredcites →https://doi.org/10.1021/ja00304a033openalex-snapshot
A logic-based program for synthesis design
inferredcites →https://doi.org/10.1021/ja00304a034openalex-snapshot
Vinyl cations. 42. Synthesis and solvolysis of substituted 1-cyclobutenyl nonaflates
inferredcites →https://doi.org/10.1021/ja00499a029openalex-snapshot
The equilibrium constant and rate constant for allyl radical recombination in the gas phase
inferredcites →https://doi.org/10.1021/ja00754a027openalex-snapshot
Synthesis design for substituted aromatics
inferredcites →https://doi.org/10.1021/ja00757a021openalex-snapshot
Techniques for perception by a computer of synthetically significant structural features in complex molecules
inferredcites →https://doi.org/10.1021/ja00794a015openalex-snapshot
Activation and stabilization of small molecules by a chelating triphosphine-rhodium(I) complex. Correlation of the chemistry with the structures of chlorobis(3-diphenyl-phosphinopropyl) phenylphosphinerhodium(I) and its nitrosyl derivative
inferredcites →https://doi.org/10.1021/ja00832a018openalex-snapshot
Applications of artificial intelligence for chemical inference. XIII. Labeling of objects having symmetry
inferredcites →https://doi.org/10.1021/ja00853a021openalex-snapshot
Applications of artificial intelligence for chemical inference. XVII. Approach to computer-assisted elucidation of molecular structure
inferredcites →https://doi.org/10.1021/ja00853a024openalex-snapshot
Atomic oxygen. IV. Rearrangements in the reactions of oxygen (3P) atoms with cyclic and bicyclic hydrocarbons
inferredcites →https://doi.org/10.1021/ja00897a025openalex-snapshot
Solid Phase Peptide Synthesis. I. The Synthesis of a Tetrapeptide
inferredcites →https://doi.org/10.1021/ja00897a026openalex-snapshot
Beryllium Binding by Bovine Serum Albumin at Acid pH
inferredcites →https://doi.org/10.1021/ja01069a005openalex-snapshot
Nuclear Magnetic Resonance Studies of Hydrogen Bonding. II. Calculation of the Shift upon Complex Formation
inferredcites →https://doi.org/10.1021/ja01483a012openalex-snapshot
Contraction of Medium Size Rings1
inferredcites →https://doi.org/10.1021/jm020845gopenalex-snapshot
Use of the Kohonen Neural Network for Rapid Screening of Ex Vivo Anti-HIV Activity of Styrylquinolines
inferredcites →https://doi.org/10.1021/jo00071a017openalex-snapshot
Computer-assisted mechanistic evaluation of organic reactions. 22. The generation and use of three-dimensional structures
inferredcites →https://doi.org/10.1021/jo00321a037openalex-snapshot
Applications of artificial intelligence for chemical inference. 37. GENOA: a computer program for structure elucidation utilizing overlapping and alternative substructures
inferredcites →https://doi.org/10.1021/jo01299a001openalex-snapshot
Computer-assisted mechanistic evaluation of organic reactions. 1. Overview
inferredcites →https://doi.org/10.1021/ol0512738openalex-snapshot
ROBIA: A Reaction Prediction Program
inferredcites →https://doi.org/10.1039/b410949jopenalex-snapshot
Enabling the exploration of biochemical pathways
inferredcites →https://doi.org/10.1073/pnas.53.1.134openalex-snapshot
TOPOLOGICAL MAPPING OF ORGANIC MOLECULES
inferredcites →https://doi.org/10.1093/bioinformatics/19.1.135openalex-snapshot
Protein Structures and Information Extraction from Biological Texts: The PASTA System
inferredcites →https://doi.org/10.1104/pp.105.062687openalex-snapshot
ChemMine. A Compound Mining Database for Chemical Genomics
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
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The Siege of the House of Reason
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Software and the Concurrency Revolution
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Lessons from Haiti's Internet development
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Knowledge discovery in deep blue
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An Algorithm for Subgraph Isomorphism
inferredcites →https://doi.org/10.1177/009286158301700402openalex-snapshot
SYNthesis LIBrary — Graphics at the Bench
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Automatic Problem Solving Applied to Synthetic Chemistry
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Application of Artificial Intelligence in Chemistry
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Women do make a difference
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Chemoinformatics and its Applications
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Preparing and Filtering Compound Databases for Virtual and Experimental Screening
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Enumeration of Chemical Fragment Space
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SAR Knowledge Bases for Driving Drug Discovery
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Considerations in Pursuing Reaction Scope Generality
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Similarity methods in chemoinformatics
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Pharmaceutical information: A 30‐year perspective on the literature
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Chemoinformatics: Past, Present, and Future.
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Chemoinformatics and chemical genomics: potential utility of in silico methods
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Chemoinformatics as a Theoretical Chemistry Discipline
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Extensions to In Silico Bioactivity Predictions Using Pathway Annotations and Differential Pharmacology Analysis: Application to Xenopus laevis Phenotypic Readouts
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Quantitative Structure‐activity Relationship (QSAR) Models for Docking Score Correction
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Guided Iterative Substructure Search (GI-SSS) - A New Trick for an Old Dog
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Development of Ligand‐based Big Data Deep Neural Network Models for Virtual Screening of Large Compound Libraries
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Automatic reaction mapping and reaction center detection
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Mechanisms, challenges, and opportunities of dual Ni/ photoredox‐catalyzed C(sp 2 )–C(sp 3 ) cross‐couplings
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Representation of chemical structures
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Similarity‐based data mining in files of two‐dimensional chemical structures using fingerprint measures of molecular resemblance
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Automatic Generation of Detailed Mechanisms
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Recent Advances in Computational Approaches for Designing Potential Anti-Alzheimer’s Agents
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Some Trends in Chem(o)informatics
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Introduction to Cheminformatics for Predictive Modeling
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Computers, Operating Systems and the Internet
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Three Fold System (3FS) for Mental Health Domain
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Archiviazione e analisi di dati di tipo chimico
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Computational Tools Employed in Chemoinformatics
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Synthetic accessibility score as a filter for virtual chemical structures in polymer materials design
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Chemistry databases of the scientific and technical network STN International
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Development of Toxicoinformatics
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Quantitative Approaches to Structure–Activity Relationships
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Development of toxicoinformatics
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Computational Drug Design Methods—Current and Future Perspectives
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Quantitative structure property relationship modeling of excipient properties for prediction of formulation characteristics
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A comprehensive identification-evidence based alternative for HIV/AIDS treatment with HAART in the healthcare industries
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Chemical space of the singlet C4H8O2 species. A systematic theoretical analysis on their structural and thermochemical properties
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In-silico bonding schemes to encode chemical bonds involving sharing of electrons in molecular structures
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Role of structure-based drug design (SBDD) in the repurposing and discovery of anti-viral leads against Monkeypox virus disease
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Contour line-based image pattern recognition technique for the interpretation of fluorescence excitation-emission matrix map: qualitation and quantitation
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Importance of Engineered and Learned Molecular Representations in Predicting Organic Reactivity, Selectivity, and Chemical Properties
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How Can Chemometrics Support the Development of Point of Need Devices?
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A Perspective on the Impact of Process Systems Engineering on Reaction Engineering
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Teaching Cheminformatics through a Collaborative Intercollegiate Online Chemistry Course (OLCC)
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Informatics for Chemistry, Biology, and Biomedical Sciences
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Precedent Finder: Locating Pareto-Optimal Reactions
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Kekule.js: An Open Source JavaScript Chemoinformatics Toolkit
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Revisiting Formic Acid Decomposition by a Graph-Theoretical Approach
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Designing Algorithms To Aid Discovery by Chemical Robots
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Taking a Long View: Traverses of 21stCentury Chemical Information Stewardship
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The Journal of Chemical Documentation and the Journal of Chemical Information and Computer Sciences: Publication and Citation Statistics
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Self-Contained Sequence Representation: Bridging the Gap between Bioinformatics and Cheminformatics
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DataWarrior: An Open-Source Program For Chemistry Aware Data Visualization And Analysis
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Graph-Mining Algorithm for the Evaluation of Bond Formability
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The Polypharmacology Gap Between Chemical Biology and Drug Discovery
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Fragment Descriptors in SAR/QSAR/QSPR Studies, Molecular Similarity Analysis and in Virtual Screening
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Chemical space as a source for new drugs
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Accelerated computational discovery of high-performance materials for organic photovoltaics by means of cheminformatics
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Mass spectrometry and NMR spectroscopy: modern high-end detectors for high resolution separation techniques – state of the art in natural product HPLC-MS, HPLC-NMR, and CE-MS hyphenations
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Accurate predictions of aqueous solubility of drug molecules via the multilevel graph convolutional network (MGCN) and SchNet architectures
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Mapping the resources and approaches facilitating computer-aided synthesis planning
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Accelerating battery innovation: AI-powered molecular discovery
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Some solved and unsolved problems of chemoinformatics
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Polypharmacology prediction: the long road toward comprehensively anticipating small-molecule selectivity to de-risk drug discovery
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A Dynamic Programming Approach for the Alignment of Molecules
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A bibliometric analysis of the literature of chemoinformatics
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Chemoinformatics — A quick review
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From chemical documentation to chemoinformatics: 50 years of chemical information science
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Current insights into computer-aided immunotherapeutic design strategies
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Basic primitives for molecular diagram sketching
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Random forests for feature selection in QSPR Models - an application for predicting standard enthalpy of formation of hydrocarbons
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SMILES alignment: a dynamic programming approach for the alignment of metabolites and other small organic molecules
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Searching chemical databases in the pre-history of cheminformatics
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From molecules to data: the emerging impact of chemoinformatics in chemistry
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Automated interpretation of LIBS spectra using a fuzzy logic inference engine
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Chemical Basis of Metabolic Network Organization
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Web-based services for drug design and discovery
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Heuristic approach to organic chemistry
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Analysis and QSAR Modeling of Human Intestinal Transporter Database
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Identification of Potential FDA-Approved Inhibitors of SARS-CoV-2 Helicase Through a Multistep In silico Approach: A Promising Prospect for COVID-19 Treatment
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Recent Advances in Multidimensional QSAR (4D-6D): A Critical Review
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Emerging Need of Today: Significant Utilization of Various Databases and Softwares in Drug Design and Development
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Gaining of analytical information about a compound for structural group analysis using mass spectra of negative ions
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Computational Characterisation of Chemicals and Datasets in Terms of Organic Functional Groups - a New Toxtree Rulebase
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Modeling Organic Chemistry and Planning Organic Synthesis
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A review of information resources on nanoscience, nanotechnology, and nanomaterials
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Cheminformatics and artificial intelligence for accelerating agrochemical discovery
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Open-Source Software Development in Cheminformatics: A Qualitative Analysis of Rationales
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The Literature of Chemoinformatics: 1978–2018
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Public Resources for Chemical Probes: The Journey so Far and the Road Ahead
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Bayesian Multiple Change-Point Estimation for Single Quantum Dot Luminescence Intensity Data
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Innovation moléculaire à visée thérapeutique : conception, synthèse et évaluation biologique des nouveaux dérivés contre l'ischemie cérébrale
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Analyse structurale automatique des petites molécules organiques
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Using bioinformatics tools for the discovery of Dengue RNA-dependent RNA polymerase inhibitors
Editorial review for independent work. ICSAC — the Institute for Complexity
Science and Advanced Computing — runs a structured editorial panel for researchers
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