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Quantum Isostere Database: A Web-Based Tool Using Quantum Chemical Topology To Predict Bioisosteric Replacements for Drug Design
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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/10.1002/1096-987x(20010415)22:5<545::aid-jcc1027>3.0.co;2-yopenalex-snapshot
AIM2000
inferredcites →https://doi.org/10.1002/9783906390406openalex-snapshot
Computer‐Assisted Lead Finding and Optimization
inferredcites →https://doi.org/10.1002/anie.199406201openalex-snapshot
Theoretical Definition of a Functional Group and the Molecular Orbital Paradigm
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A practical and efficient method to calculate AIM localization and delocalization indices at post‐HF levels of theory
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Toward anab initiofragment database for bioisosterism: Dependence of QCT properties on level of theory, conformation, and chemical environment
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Calculation of the average properties of atoms in molecules. II
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Method/basis set dependence of the traceless quadrupole moment calculation for N2, CO2, SO2, HCl, CO, NH3, PH3, HF, and H2O
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A review and examination of the mathematical spaces underlying molecular similarity analysis
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The calculation of electron localization and delocalization indices at the Hartree-Fock, density functional and post-Hartree-Fock levels of theory
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Local molecular properties and their use in predicting reactivity
inferredcites →https://doi.org/10.1016/0009-2614(94)00897-3openalex-snapshot
A robust algorithm to locate automatically all types of critical points in the charge density and its Laplacian
inferredcites →https://doi.org/10.1016/0010-4655(95)00113-1openalex-snapshot
MORPHY, a program for an automated “atoms in molecules” analysis
inferredcites →https://doi.org/10.1016/j.ejmech.2006.03.004openalex-snapshot
QSAR models based on quantum topological molecular similarity
inferredcites →https://doi.org/10.1016/j.jmgm.2005.05.004openalex-snapshot
Rendering of quantum topological atoms and bonds
inferredcites →https://doi.org/10.1016/s0010-4655(97)00121-5openalex-snapshot
A method to integrate an atom in a molecule without explicit representation of the interatomic surface
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World Wide Web-based system for the calculation of substituent parameters and substituent similarity searches
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Where Are the GaPs? A Rational Approach to Monomer Acquisition and Selection
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The Most Common Chemical Replacements in Drug-Like Compounds
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Calculation of Intersubstituent Similarity Using R-Group Descriptors
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The Quest for Bioisosteric Replacements
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Estimation of Molecular Linear Free Energy Relation Descriptors Using a Group Contribution Approach
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Bioisosterism: A Rational Approach in Drug Design
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Covalent Bond Orders and Atomic Valence Indices in the Topological Theory of Atoms in Molecules
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Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
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Solubility properties in polymers and biological media. 4. Correlation of octanol/water partition coefficients with solvatochromic parameters
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Drug Rings Database with Web Interface. A Tool for Identifying Alternative Chemical Rings in Lead Discovery Programs
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F lex S: A Method for Fast Flexible Ligand Superposition
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Estimation of pKaUsing Quantum Topological Molecular Similarity Descriptors: Application to Carboxylic Acids, Anilines and Phenols
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Local Aromaticity of the Six-Membered Rings in Pyracylene. A Difficult Case for the NICS Indicator of Aromaticity
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Relation between the Substituent Effect and Aromaticity
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Theoretical Analysis of Substituent Effects on Building Blocks of Conducting Polymers: 3,4‘-Substituted Bithiophenes
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Properties of Atoms in Molecules: Group Additivity
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IsoStar: A library of information about nonbonded interactions
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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
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Theoretical prediction of hydrogen bond donor capacity
inferredcites →https://doi.org/10.1039/b003026kopenalex-snapshot
Theoretical prediction of hydrogen bond basicity
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Theoretical prediction of the polarity/polarizability parameter π2H
inferredcites →https://doi.org/10.1039/b816321aopenalex-snapshot
A refined model for prediction of hydrogen bond acidity and basicity parameters from quantum chemical molecular descriptors
inferredcites →https://doi.org/10.1039/cs9790800563openalex-snapshot
Isosterism and molecular modification in drug design
inferredcites →https://doi.org/10.1039/cs9932200073openalex-snapshot
Scales of solute hydrogen-bonding: their construction and application to physicochemical and biochemical processes
inferredcites →https://doi.org/10.1039/p29890000699openalex-snapshot
Hydrogen bonding. Part 7. A scale of solute hydrogen-bond acidity based on log K values for complexation in tetrachloromethane
inferredcites →https://doi.org/10.1039/p29900000521openalex-snapshot
Hydrogen bonding. Part 10. A scale of solute hydrogen-bond basicity using log K values for complexation in tetrachloromethane
inferredcites →https://doi.org/10.1080/00268979600100781openalex-snapshot
Integration of atoms in molecules: a critical examination
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Atoms in Molecules
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The Theory of Intermolecular Forces
inferredcites →https://doi.org/10.1107/s0108767304016228openalex-snapshot
The quantum topological electrostatic potential as a probe for functional group transferability
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Rotation of real spherical harmonics
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Average local ionization energies on the molecular surfaces of aromatic systems as guides to chemical reactivity
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Family-independent relationships between computed molecular surface quantities and solute hydrogen bond acidity/basicity and solute-induced methanol O–H infrared frequency shifts
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Origin of depressed dipole moments in five-membered, unsaturated heterocycles
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Bioisosterism: A Useful Strategy for Molecular Modification and Drug Design
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A Comprehensive Listing of Bioactivation Pathways of Organic Functional Groups
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9783527629213.ch24openalex-snapshot
Developing Quantum Topological Molecular Similarity (QTMS)
inferred← citeshttps://doi.org/10.1002/9783527654307.ch13openalex-snapshot
Perspectives from Medicinal Chemistry
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/minf.201000019openalex-snapshot
Bioisosteric Replacement and Scaffold Hopping in Lead Generation and Optimization
inferred← citeshttps://doi.org/10.1002/minf.201800115openalex-snapshot
Gaussian Process Regression Models for the Prediction of Hydrogen Bond Acceptor Strengths
inferred← citeshttps://doi.org/10.1002/tcr.201100001openalex-snapshot
Vital significance of addition of “shape similarity” between solutes to shape complementarity for more precise molecular recognition in aqueous binary solvents
inferred← citeshttps://doi.org/10.1002/wcms.1148openalex-snapshot
In silico applications of bioisosterism in contemporary medicinal chemistry practice
inferred← citeshttps://doi.org/10.1007/978-3-642-45149-2_3openalex-snapshot
Characterising Heterocyclic Rings Through Quantum Chemical Topology
inferred← citeshttps://doi.org/10.1007/s00044-014-1148-0openalex-snapshot
In silico molecular modeling and prediction of activity of substituted tetrahydropyrans as COX-2 inhibitor
inferred← citeshttps://doi.org/10.1007/s00044-017-1998-3openalex-snapshot
Identification of potential type 4 cAMP phosphodiesterase inhibitors via 3D pharmacophore modeling, virtual screening, DFT and structural bioisostere design
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4-Hydroxy-2-quinolones. 195*. Synthesis of novel, potential analgesics based on 4-(hetarylmethyl)amino-2-oxo-1,2-dihydro-quinoline-3-carboxylic acids
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inferred← citeshttps://doi.org/10.1016/b978-0-443-26596-9.00031-4openalex-snapshot
How to embrace the quantum topological atom
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2016.01.002openalex-snapshot
Investigation on the isoform selectivity of novel kinesin-like protein 1 (KIF11) inhibitor using chemical feature based pharmacophore, molecular docking, and quantum mechanical studies
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Matched Molecular Pair Analysis in Drug Discovery: Methods and Recent Applications
inferred← citeshttps://doi.org/10.1021/acsomega.5c03444openalex-snapshot
Rapid and Accurate Estimation of Quantum Average Electron Densities Using Newly-Defined Atom Types
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What is Wrong with Quantitative Structure–Property Relations Models Based on Three-Dimensional Descriptors?
inferred← citeshttps://doi.org/10.1021/ci400235uopenalex-snapshot
Characterization of Heterocyclic Rings through Quantum Chemical Topology
inferred← citeshttps://doi.org/10.1021/ci400657copenalex-snapshot
Theoretical Prediction of Hydrogen-Bond Basicity pKBHXUsing Quantum Chemical Topology Descriptors
inferred← citeshttps://doi.org/10.1039/c1md00066gopenalex-snapshot
Identification of target family directed bioisosteric replacements
inferred← citeshttps://doi.org/10.1039/c1md00213aopenalex-snapshot
SAR mining and its application to the design of TRPA1 antagonists
inferred← citeshttps://doi.org/10.1039/c7cp08579fopenalex-snapshot
Site-specific binding of a water molecule to the sulfa drugs sulfamethoxazole and sulfisoxazole: a laser-desorption isomer-specific UV and IR study
inferred← citeshttps://doi.org/10.1080/03602532.2021.1874406openalex-snapshot
Molecular modeling approaches to address drug-metabolizing enzymes (DMEs) mediated chemoresistance: a review
inferred← citeshttps://doi.org/10.1111/cbdd.14239openalex-snapshot
Silicon switch: Carbon–silicon Bioisosteric replacement as a strategy to modulate the selectivity, physicochemical, and drug‐like properties in anticancer pharmacophores
inferred← citeshttps://doi.org/10.1371/journal.pone.0063030openalex-snapshot
A Combination of Receptor-Based Pharmacophore Modeling & QM Techniques for Identification of Human Chymase Inhibitors
inferred← citeshttps://doi.org/10.1517/17460441.2012.712513openalex-snapshot
The application of bioisosteres in drug design for novel drug discovery: focusing on acid protease inhibitors
inferred← citeshttps://doi.org/10.1517/17460441003782277openalex-snapshot
Fragment-based QSAR strategies in drug design
inferred← citeshttps://doi.org/10.4155/fmc-2017-0136openalex-snapshot
Routes to Drug Design Via Bioisosterism of Carboxyl and Sulfonamide Groups
inferred← citeshttps://doi.org/10.4155/fmc.10.277openalex-snapshot
Computational Medicinal Chemistry in Fragment-Based Drug Discovery: What, How and When
inferred← citeshttps://doi.org/10.4155/fmc.10.293openalex-snapshot
Large-Scale Exploration of Bioisosteric Replacements on the Basis of Matched Molecular Pairs
inferred← citeshttps://doi.org/10.4155/fmc.16.2openalex-snapshot
Electrostatic Potentials and Average Electron Densities of Bioisosteres in Methylsquarate and Acetic Acid
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