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Bioisosteric Similarity of Molecules Based on Structural Alignment and Observed Chemical Replacements in Drugs
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/(sici)1096-9063(199709)51:1<92::aid-ps608>3.0.co;2-9openalex-snapshot
Extended Summary: BIOSTER-a database of structurally analogous compounds
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“Scaffold-Hopping” by Topological Pharmacophore Search: A Contribution to Virtual Screening
inferredcites →https://doi.org/10.1002/chem.19960021206openalex-snapshot
Oxygen and Nitrogen in Competitive Situations: Which is the Hydrogen‐Bond Acceptor?
inferredcites →https://doi.org/10.1002/cmdc.200600225openalex-snapshot
Comparison of 2D Fingerprint Methods for Multiple‐Template Similarity Searching on Compound Activity Classes of Increasing Structural Diversity
inferredcites →https://doi.org/10.1002/jcc.21095openalex-snapshot
PhAST: Pharmacophore alignment search tool
inferredcites →https://doi.org/10.1002/qsar.200510009openalex-snapshot
Data and Graph Mining in Chemical Space for ADME and Activity Data Sets
inferredcites →https://doi.org/10.1002/qsar.200510135openalex-snapshot
Kernel Functions for Attributed Molecular Graphs – A New Similarity‐Based Approach to ADME Prediction in Classification and Regression
inferredcites →https://doi.org/10.1002/qsar.200610097openalex-snapshot
Similarity Metrics and Descriptor Spaces – Which Combinations to Choose?
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/s10822-006-9045-3openalex-snapshot
Electrostatic evaluation of isosteric analogues
inferredcites →https://doi.org/10.1007/s10822-007-9164-5openalex-snapshot
LASSO—ligand activity by surface similarity order: a new tool for ligand based virtual screening
inferredcites →https://doi.org/10.1016/0022-2836(70)90057-4openalex-snapshot
A general method applicable to the search for similarities in the amino acid sequence of two proteins
inferredcites →https://doi.org/10.1016/0022-2836(81)90087-5openalex-snapshot
Identification of common molecular subsequences
inferredcites →https://doi.org/10.1016/j.bmc.2006.06.024openalex-snapshot
Drug Guru: A computer software program for drug design using medicinal chemistry rules
inferredcites →https://doi.org/10.1016/s1093-3263(02)00188-2openalex-snapshot
Comparison of chemical clustering methods using graph- and fingerprint-based similarity measures
inferredcites →https://doi.org/10.1021/ci00014a001openalex-snapshot
Substructure searching methods: Old and new
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/ci00057a005openalex-snapshot
SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
inferredcites →https://doi.org/10.1021/ci00062a008openalex-snapshot
SMILES. 2. Algorithm for generation of unique SMILES notation
inferredcites →https://doi.org/10.1021/ci00063a006openalex-snapshot
Atomic physicochemical parameters for three dimensional structure directed quantitative structure-activity relationships. 4. Additional parameters for hydrophobic and dispersive interactions and their application for an automated superposition of certain naturally occurring nucleoside antibiotics
inferredcites →https://doi.org/10.1021/ci0100806openalex-snapshot
The Most Common Chemical Replacements in Drug-Like Compounds
inferredcites →https://doi.org/10.1021/ci010132ropenalex-snapshot
Reoptimization of MDL Keys for Use in Drug Discovery
inferredcites →https://doi.org/10.1021/ci010366aopenalex-snapshot
Is There a Difference between Leads and Drugs? A Historical Perspective
inferredcites →https://doi.org/10.1021/ci0255782openalex-snapshot
Cheminformatics Analysis of Organic Substituents: Identification of the Most Common Substituents, Calculation of Substituent Properties, and Automatic Identification of Drug-like Bioisosteric Groups
inferredcites →https://doi.org/10.1021/ci025592eopenalex-snapshot
Similarity Searching Using Reduced Graphs
inferredcites →https://doi.org/10.1021/ci030285+openalex-snapshot
Design and Evaluation of a Molecular Fingerprint Involving the Transformation of Property Descriptor Values into a Binary Classification Scheme
inferredcites →https://doi.org/10.1021/ci0496797openalex-snapshot
LINGO, an Efficient Holographic Text Based Method To Calculate Biophysical Properties and Intermolecular Similarities
inferredcites →https://doi.org/10.1021/ci049714+openalex-snapshot
ZINC − A Free Database of Commercially Available Compounds for Virtual Screening
inferredcites →https://doi.org/10.1021/ci049898sopenalex-snapshot
4D-Fingerprints, Universal QSAR and QSPR Descriptors
inferredcites →https://doi.org/10.1021/ci0503964openalex-snapshot
The Quest for Bioisosteric Replacements
inferredcites →https://doi.org/10.1021/ci050400bopenalex-snapshot
The Blue Obelisk—Interoperability in Chemical Informatics
inferredcites →https://doi.org/10.1021/ci600329uopenalex-snapshot
Separating Drugs from Nondrugs: A Statistical Approach Using Atom Pair Distributions
inferredcites →https://doi.org/10.1021/ci600395uopenalex-snapshot
A Database of Historically-Observed Chemical Replacements
inferredcites →https://doi.org/10.1021/ci700007bopenalex-snapshot
SwiFT: An Index Structure for Reduced Graph Descriptors in Virtual Screening and Clustering
inferredcites →https://doi.org/10.1021/ci700351yopenalex-snapshot
Gradual in Silico Filtering for Druglike Substances
inferredcites →https://doi.org/10.1021/ci800020sopenalex-snapshot
Core Trees and Consensus Fragment Sequences for Molecular Representation and Similarity Analysis
inferredcites →https://doi.org/10.1021/ci950274jopenalex-snapshot
Chemical Similarity Using Physiochemical Property Descriptors
inferredcites →https://doi.org/10.1021/ci970429iopenalex-snapshot
RECAPRetrosynthetic Combinatorial Analysis Procedure: A Powerful New Technique for Identifying Privileged Molecular Fragments with Useful Applications in Combinatorial Chemistry
inferredcites →https://doi.org/10.1021/ci970437zopenalex-snapshot
On the Properties of Bit String-Based Measures of Chemical Similarity
inferredcites →https://doi.org/10.1021/ci990263gopenalex-snapshot
Similarity Searching in Files of Three-Dimensional Chemical Structures: Analysis of the BIOSTER Database Using Two-Dimensional Fingerprints and Molecular Field Descriptors
inferredcites →https://doi.org/10.1021/cr950066qopenalex-snapshot
Bioisosterism: A Rational Approach in Drug Design
inferredcites →https://doi.org/10.1021/ja00226a005openalex-snapshot
Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
inferredcites →https://doi.org/10.1021/jm00145a002openalex-snapshot
A computational procedure for determining energetically favorable binding sites on biologically important macromolecules
inferredcites →https://doi.org/10.1021/jm00296a903openalex-snapshot
Atlas of Protein Sequence and Structure 1969
inferredcites →https://doi.org/10.1021/jm0605233openalex-snapshot
Matched Molecular Pairs as a Guide in the Optimization of Pharmaceutical Properties; a Study of Aqueous Solubility, Plasma Protein Binding and Oral Exposure
inferredcites →https://doi.org/10.1023/a:1008068904628openalex-snapshot
Feature trees: A new molecular similarity measure based on tree matching
inferredcites →https://doi.org/10.1023/a:1011144622059openalex-snapshot
Similarity searching in large combinatorial chemistry spaces
inferredcites →https://doi.org/10.1023/a:1023836420388openalex-snapshot
Flexsim-R: A virtual affinity fingerprint descriptor to calculate similarities of functional groups
inferredcites →https://doi.org/10.1038/nrd1032openalex-snapshot
ADMET in silico modelling: towards prediction paradise?
inferredcites →https://doi.org/10.1038/nrd1227openalex-snapshot
Ace revisited: A new target for structure-based drug design
inferredcites →https://doi.org/10.1038/nrd941openalex-snapshot
Integration of virtual and high-throughput screening
inferredcites →https://doi.org/10.1073/pnas.89.22.10915openalex-snapshot
Amino acid substitution matrices from protein blocks.
inferredcites →https://doi.org/10.1093/comjnl/45.6.631openalex-snapshot
RASCAL: Calculation of Graph Similarity using Maximum Common Edge Subgraphs
inferredcites →https://doi.org/10.1093/oxfordjournals.molbev.a040454openalex-snapshot
The neighbor-joining method: a new method for reconstructing phylogenetic trees.
inferredcites →https://doi.org/10.2174/0929867053363540openalex-snapshot
Bioisosterism: A Useful Strategy for Molecular Modification and Drug Design
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9780470915110.ch2openalex-snapshot
In SilicoADME/Tox Predictions
inferred← citeshttps://doi.org/10.1002/jcc.21574openalex-snapshot
Pharmacophore alignment search tool: Influence of canonical atom labeling on similarity searching
inferred← citeshttps://doi.org/10.1002/jcc.21741openalex-snapshot
Pharmacophore alignment search tool: Influence of scoring systems on text‐based similarity searching
inferred← citeshttps://doi.org/10.1007/s10593-011-0721-4openalex-snapshot
4-Hydroxy-2-quinolones. 195*. Synthesis of novel, potential analgesics based on 4-(hetarylmethyl)amino-2-oxo-1,2-dihydro-quinoline-3-carboxylic acids
inferred← citeshttps://doi.org/10.1016/b978-0-443-19135-0.00006-9openalex-snapshot
New biological targets for drug discovery and development
inferred← citeshttps://doi.org/10.1016/j.drudis.2013.12.004openalex-snapshot
Data-driven medicinal chemistry in the era of big data
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00242openalex-snapshot
Differential Multimolecule Fingerprint for Similarity Search─Making Use of Active and Inactive Compound Sets in Virtual Screening
inferred← citeshttps://doi.org/10.1021/ci100258popenalex-snapshot
Lead Optimization Using Matched Molecular Pairs: Inclusion of Contextual Information for Enhanced Prediction of hERG Inhibition, Solubility, and Lipophilicity
inferred← citeshttps://doi.org/10.1186/1758-2946-2-s1-p18openalex-snapshot
Bioisosteric similarity of drugs in virtual screening
inferred← citeshttps://doi.org/10.1186/1758-2946-3-33openalex-snapshot
Open Babel: An open chemical toolbox
inferred← citeshttps://doi.org/10.1371/journal.pcbi.1004511openalex-snapshot
The LUX Score: A Metric for Lipidome Homology
inferred← citeshttps://doi.org/10.2174/1573409915666190704093400openalex-snapshot
MolOpt: A Web Server for Drug Design using Bioisosteric Transformation
inferred← citeshttps://doi.org/10.4155/fmc.11.3openalex-snapshot
Graph-Based Similarity Concepts in Virtual Screening
inferred← citeshttps://doi.org/10.70675/de51bc89z33fez456fz9467z959329cc603bopenalex-snapshot
Optimisation de méthodes de criblage virtuel et synthèse de molécules à visée thérapeutique pour le traitement des maladies auto-immunes.
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