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The Quest for Bioisosteric Replacements
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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
inferredcites →https://doi.org/10.1002/(sici)1096-9063(199709)51:1<95::aid-ps609>3.0.co;2-3openalex-snapshot
Extended Summaries: Turn mimetics for peptide design
inferredcites →https://doi.org/10.1002/jcc.540150802openalex-snapshot
Hash codes for the identification and classification of molecular structure elements
inferredcites →https://doi.org/10.1016/c2012-0-03066-9openalex-snapshot
The Practice of Medicinal Chemistry
inferredcites →https://doi.org/10.1021/ci00046a002openalex-snapshot
Atom pairs as molecular features in structure-activity studies: definition and applications
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Computer code for producing Eh-pH plots of equilibrium chemical systems
inferredcites →https://doi.org/10.1021/ci0100806openalex-snapshot
The Most Common Chemical Replacements in Drug-Like Compounds
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/cr950066qopenalex-snapshot
Bioisosterism: A Rational Approach in Drug Design
inferredcites →https://doi.org/10.1023/a:1013115500749openalex-snapshot
Calculating the knowledge-based similarity of functional groups using crystallographic data
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/10.1039/cs9790800563openalex-snapshot
Isosterism and molecular modification in drug design
inferredcites →https://doi.org/10.2174/1386207024607338openalex-snapshot
Grouping of Coefficients for the Calculation of Inter-Molecular Similarity and Dissimilarity using 2D Fragment Bit-Strings
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9783527654307.ch4openalex-snapshot
B ioster : A Database of Bioisosteres and Bioanalogues
inferred← citeshttps://doi.org/10.1002/9783527654307.ch6openalex-snapshot
Mining for Context‐Sensitive Bioisosteric Replacements in Large Chemical Databases
inferred← citeshttps://doi.org/10.1002/9783527677016.ch17openalex-snapshot
Bioisosteres in De Novo Design
inferred← citeshttps://doi.org/10.1002/9783527840748.ch14openalex-snapshot
Enumerable Libraries and Accessible Chemical Space in Drug Discovery
inferred← citeshttps://doi.org/10.1002/ardp.202100177openalex-snapshot
New functionalized 6‐thienylpyrimidine‐5‐carbonitriles as antiproliferative agents against human breast cancer cells
inferred← citeshttps://doi.org/10.1002/cmdc.201700679openalex-snapshot
Bioisosteric Replacements Extracted from High‐Quality Structures in the Protein Databank
inferred← citeshttps://doi.org/10.1002/jcc.21146openalex-snapshot
Toward anab initiofragment database for bioisosterism: Dependence of QCT properties on level of theory, conformation, and chemical environment
inferred← citeshttps://doi.org/10.1002/minf.201000019openalex-snapshot
Bioisosteric Replacement and Scaffold Hopping in Lead Generation and Optimization
inferred← citeshttps://doi.org/10.1002/minf.201300082openalex-snapshot
Identification of Similar Binding Sites to Detect Distant Polypharmacology
inferred← citeshttps://doi.org/10.1002/prot.21487openalex-snapshot
A novel approach to local similarity of protein binding sites substantially improves computational drug design results
inferred← citeshttps://doi.org/10.1002/wcms.1148openalex-snapshot
In silico applications of bioisosterism in contemporary medicinal chemistry practice
inferred← citeshttps://doi.org/10.1007/978-1-61779-520-6_10openalex-snapshot
Chemical Informatics: Using Molecular Shape Descriptors in Structure-Based Drug Design
inferred← citeshttps://doi.org/10.1007/s10822-006-9072-0openalex-snapshot
Identification of target-specific bioisosteric fragments from ligand–protein crystallographic data
inferred← citeshttps://doi.org/10.1007/s10822-009-9310-3openalex-snapshot
Herman Skolnik award symposium honoring Yvonne Martin
inferred← citeshttps://doi.org/10.1007/s10822-010-9361-5openalex-snapshot
Successful identification of key chemical structure modifications that lead to improved ADME profiles
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Side chain virtual screening of matched molecular pairs: a PDB-wide and ChEMBL-wide analysis
inferred← citeshttps://doi.org/10.1007/s11030-022-10574-7openalex-snapshot
3D-QSAR assisted identification of selective CYP1B1 inhibitors: an effective bioisosteric replacement/molecular docking/electrostatic complementarity analysis
inferred← citeshttps://doi.org/10.1007/s11172-011-0097-8openalex-snapshot
N-(silylmethyl)amines, -amides, and -amino acids: biological activity and prospects in drug synthesis
inferred← citeshttps://doi.org/10.1007/s11172-015-1005-4openalex-snapshot
Drug design based on the carbon/silicon switch strategy
inferred← citeshttps://doi.org/10.1007/s11756-023-01528-xopenalex-snapshot
Investigation of spirooxindole-pyrrolidine derivatives as acetylcholinesterase inhibitors using molecular docking/dynamics simulations, bioisosteric replacement, MEP, and ADME/Tox properties
inferred← citeshttps://doi.org/10.1007/s44371-026-00634-4openalex-snapshot
Artificial intelligence and machine learning based discovery of bioisosteres (BIOS) of FDA approved MAO-B inhibitors for the management of Alzheimer’s disease
inferred← citeshttps://doi.org/10.1016/b978-0-12-802808-7.00002-2openalex-snapshot
Overview of Computer-Aided Drug Design for Epigenetic Targets
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Drug Guru: A computer software program for drug design using medicinal chemistry rules
inferred← citeshttps://doi.org/10.1016/j.bmc.2009.12.043openalex-snapshot
Synthesis of 1-(d-glucopyranosyl)-1,2,3-triazoles and their evaluation as glycogen phosphorylase inhibitors
inferred← citeshttps://doi.org/10.1016/j.bmcl.2016.01.068openalex-snapshot
Syntheses and biological evaluation of 1,2,3-triazole and 1,3,4-oxadiazole derivatives of imatinib
inferred← citeshttps://doi.org/10.1016/j.drudis.2011.05.005openalex-snapshot
A molecular informatics view on best practice in multi-parameter compound optimization
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/10.1016/j.ejmech.2014.02.041openalex-snapshot
New synthesis of 3-(β-D-glucopyranosyl)-5-substituted-1,2,4-triazoles, nanomolar inhibitors of glycogen phosphorylase
inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2022.09.086openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.140952openalex-snapshot
Synthesis, tautomerism, and anticancer activity of 5,5-disubstituted 1,2-oxathiolan-4-one 2,2-dioxides
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.144530openalex-snapshot
New thieno[2,3-d]pyrimidinone-based derivatives: Design, synthesis, biological potential, and in silico studies against breast cancer
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Oxidative sulfamidation of vinyl silanes: A route to diverse silylated N-Heterocycles
inferred← citeshttps://doi.org/10.1016/j.tet.2025.134684openalex-snapshot
Exploring the reactivity of 5,5-dimethyl-1,2-oxathiolan-4-one 2,2-dioxide and their spirocyclopropyl counterpart
inferred← citeshttps://doi.org/10.1016/j.tetasy.2009.03.021openalex-snapshot
Amide-1,2,3-triazole bioisosterism: the glycogen phosphorylase case
inferred← citeshttps://doi.org/10.1016/j.tetlet.2023.154541openalex-snapshot
Straightforward access to heterofused ε-sultams annelated on face [d]
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00589openalex-snapshot
Pharmacoprint: A Combination of a Pharmacophore Fingerprint and Artificial Intelligence as a Tool for Computer-Aided Drug Design
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00333openalex-snapshot
Detection of Binding Site Molecular Interaction Field Similarities
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c02173openalex-snapshot
SiteMatcher: A Web Server for Structure-Based Drug Design Using Protein–Ligand Interaction Patterns
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00757openalex-snapshot
Conservation and Relevance of Pharmacophore Point Types
inferred← citeshttps://doi.org/10.1021/acsomega.7b01194openalex-snapshot
A Diverse Benchmark Based on 3D Matched Molecular Pairs for Validating Scoring Functions
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/10.1021/ci3000776openalex-snapshot
Pharmacophore Fingerprint-Based Approach to Binding Site Subpocket Similarity and Its Application to Bioisostere Replacement
inferred← citeshttps://doi.org/10.1021/ci300566nopenalex-snapshot
Encoding Protein–Ligand Interaction Patterns in Fingerprints and Graphs
inferred← citeshttps://doi.org/10.1021/ci400059popenalex-snapshot
Hit Expansion Approaches Using Multiple Similarity Methods and Virtualized Query Structures
inferred← citeshttps://doi.org/10.1021/ci400657copenalex-snapshot
Theoretical Prediction of Hydrogen-Bond Basicity pKBHXUsing Quantum Chemical Topology Descriptors
inferred← citeshttps://doi.org/10.1021/ci500282copenalex-snapshot
sc-PDB-Frag: A Database of Protein–Ligand Interaction Patterns for Bioisosteric Replacements
inferred← citeshttps://doi.org/10.1021/ci5005256openalex-snapshot
VAMMPIRE-LORD: A Web Server for Straightforward Lead Optimization Using Matched Molecular Pairs
inferred← citeshttps://doi.org/10.1021/ci500542eopenalex-snapshot
Novel Scaffold Fingerprint (SFP): Applications in Scaffold Hopping and Scaffold-Based Selection of Diverse Compounds
inferred← citeshttps://doi.org/10.1021/ci500553aopenalex-snapshot
Extraction of Protein Binding Pockets in Close Neighborhood of Bound Ligands Makes Comparisons Simple Due to Inherent Shape Similarity
inferred← citeshttps://doi.org/10.1021/ci600549qopenalex-snapshot
Selection of Molecules Based on Shape and Electrostatic Similarity: Proof of Concept of “Electroforms”
inferred← citeshttps://doi.org/10.1021/ci8003418openalex-snapshot
Bioisosteric Similarity of Molecules Based on Structural Alignment and Observed Chemical Replacements in Drugs
inferred← citeshttps://doi.org/10.1021/ci900078hopenalex-snapshot
Use of Reduced Graphs To Encode Bioisosterism for Similarity-Based Virtual Screening
inferred← citeshttps://doi.org/10.1021/ci900085dopenalex-snapshot
Quantum Isostere Database: A Web-Based Tool Using Quantum Chemical Topology To Predict Bioisosteric Replacements for Drug Design
inferred← citeshttps://doi.org/10.1021/ci900092yopenalex-snapshot
Using Tversky Similarity Searches for Core Hopping: Finding the Needles in the Haystack
inferred← citeshttps://doi.org/10.1021/jm101008mopenalex-snapshot
A Diverse Series of Substituted Benzenesulfonamides as Aldose Reductase Inhibitors with Antioxidant Activity: Design, Synthesis, and in Vitro Activity
inferred← citeshttps://doi.org/10.1021/jm400223yopenalex-snapshot
VAMMPIRE: A Matched Molecular Pairs Database for Structure-Based Drug Design and Optimization
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Topological Pharmacophores
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A refined model for prediction of hydrogen bond acidity and basicity parameters from quantum chemical molecular descriptors
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On the origins of drug polypharmacology
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Synthesis of new triazole linked carbohybrids with ROS-mediated toxicity in breast cancer
inferred← citeshttps://doi.org/10.1039/d1md00245gopenalex-snapshot
2-Difluoromethylpyridine as a bioisosteric replacement of pyridine- N -oxide: the case of quorum sensing inhibitors
inferred← citeshttps://doi.org/10.1080/07391102.2023.2279699openalex-snapshot
Identification of potential molecular targets and repurposed drugs for tuberculosis using network-based screening approach, molecular docking, and simulation
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Synthesis and Herbicidal Activity of [(Substituted Phenoxyacetoxy) (Substituted Phenyl)Methyl](Methyl) Phosphinates Containing Fluorine
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Efficient Hit-Finding Approaches for Histone Methyltransferases: The Key Parameters
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Discovery strategies in a pharmaceutical setting: the application of computational techniques
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The application of bioisosteres in drug design for novel drug discovery: focusing on acid protease inhibitors
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Five Years of the KNIME Vernalis Cheminformatics Community Contribution
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New Strategies in the Chemical Control of Fusarium oxysporum Using Synthetic Bioisosteres of Secondary Metabolites: A Review of the Synthetic Methods for Novel Compounds with Potential Antifungal Activity
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MolOpt: A Web Server for Drug Design using Bioisosteric Transformation
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Graph-Based Similarity Concepts in Virtual Screening
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