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COSMOsim: Bioisosteric Similarity Based on COSMO-RS σ Profiles
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/1521-3773(20020802)41:15<2644::aid-anie2644>3.0.co;2-oopenalex-snapshot
Approaches to the Description and Prediction of the Binding Affinity of Small-Molecule Ligands to Macromolecular Receptors
inferredcites →https://doi.org/10.1002/jcc.1168openalex-snapshot
Prediction of aqueous solubility of drugs and pesticides with COSMO‐RS
inferredcites →https://doi.org/10.1016/b978-0-12-744481-9.x5000-4openalex-snapshot
The Practice of Medicinal Chemistry
inferredcites →https://doi.org/10.1016/s0378-3812(00)00357-5openalex-snapshot
COSMO-RS: a novel and efficient method for the a priori prediction of thermophysical data of liquids
inferredcites →https://doi.org/10.1016/s1359-6446(04)03069-7openalex-snapshot
Ligand efficiency: a useful metric for lead selection
inferredcites →https://doi.org/10.1021/ci0100806openalex-snapshot
The Most Common Chemical Replacements in Drug-Like Compounds
inferredcites →https://doi.org/10.1021/ci025596jopenalex-snapshot
Combination of Fingerprint-Based Similarity Coefficients Using Data Fusion
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/ci0501948openalex-snapshot
COSMOfrag: A Novel Tool for High-Throughput ADME Property Prediction and Similarity Screening Based on Quantum Chemistry
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/j100007a062openalex-snapshot
Conductor-like Screening Model for Real Solvents: A New Approach to the Quantitative Calculation of Solvation Phenomena
inferredcites →https://doi.org/10.1021/jm00378a021openalex-snapshot
Functional group contributions to drug-receptor interactions
inferredcites →https://doi.org/10.1021/jm00378a022openalex-snapshot
3-Substituent effect and 3-methylene substituent effect on the structure-reactivity relationship of 7.beta.-(acylamino)-3-cephem-4-carboxylic acid derivatives studied by carbon-13 and IR spectroscopy
inferredcites →https://doi.org/10.1021/jp034688oopenalex-snapshot
First Principles Calculations of Aqueous pKaValues for Organic and Inorganic Acids Using COSMO−RS Reveal an Inconsistency in the Slope of the pKaScale
inferredcites →https://doi.org/10.1021/jp980017sopenalex-snapshot
Refinement and Parametrization of COSMO-RS
inferredcites →https://doi.org/10.1023/a:1011111506388openalex-snapshot
COSMO-RS: A novel view to physiological solvation and partition questions
inferredcites →https://doi.org/10.1039/b000184hopenalex-snapshot
COSMO Implementation in TURBOMOLE: Extension of an efficient quantum chemical code towards liquid systems
inferredcites →https://doi.org/10.1039/b409813gopenalex-snapshot
Molecular similarity: a key technique in molecular informatics
inferredcites →https://doi.org/10.1073/pnas.96.18.9997openalex-snapshot
The maximal affinity of ligands
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/aic.14630openalex-snapshot
Integrated solvent and process design exemplified for a Diels–Alder reaction
inferred← citeshttps://doi.org/10.1007/978-3-642-41272-1_15openalex-snapshot
On the transferability of fractional contributions to the hydration free energy of amino acids
inferred← citeshttps://doi.org/10.1007/s00214-013-1343-yopenalex-snapshot
On the transferability of fractional contributions to the hydration free energy of amino acids
inferred← citeshttps://doi.org/10.1007/s00894-023-05596-3openalex-snapshot
A computational and laboratory approach for the investigation of interactions of peptide conjugated natural terpenes with EpHA2 receptor
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12353-4openalex-snapshot
Lessons and Successes in the Use of Molecular Fields
inferred← citeshttps://doi.org/10.1016/j.ces.2013.11.020openalex-snapshot
Model-based method for the screening of solvents for chemical reactions
inferred← citeshttps://doi.org/10.1016/j.chroma.2009.01.026openalex-snapshot
Theoretical characterization of gas–liquid chromatographic stationary phases with quantum chemical descriptors
inferred← citeshttps://doi.org/10.1016/j.compchemeng.2023.108293openalex-snapshot
Modeling the toxicity of ionic liquids based on deep learning method
inferred← citeshttps://doi.org/10.1016/j.ejpb.2023.04.019openalex-snapshot
COSMO models for the pharmaceutical development of parenteral drug formulations
inferred← citeshttps://doi.org/10.1016/j.fluid.2010.02.002openalex-snapshot
COSMO-RS as a tool for property prediction of IL mixtures—A review
inferred← citeshttps://doi.org/10.1016/j.jiec.2019.06.034openalex-snapshot
Investigating the solubility of petroleum asphaltene in ionic liquids and their interaction using COSMO-RS
inferred← citeshttps://doi.org/10.1016/j.molliq.2018.01.023openalex-snapshot
Screening of ionic liquids as green oilfield solvents for the potential removal of asphaltene from simulated oil: COSMO-RS model approach
inferred← citeshttps://doi.org/10.1016/j.molliq.2018.12.102openalex-snapshot
Solubility of CO2 in aqueous 2‑amino‑1, 3‑propanediol (Serinol) at elevated pressures
inferred← citeshttps://doi.org/10.1021/acs.iecr.5b04955openalex-snapshot
Predicting Octanol/Water Partition Coefficients of Alcohol Ethoxylate Surfactants Using a Combination of Molecular Dynamics and the Conductor-like Screening Model for Realistic Solvents
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.8b01925openalex-snapshot
Electrostatic Complementarity as a Fast and Effective Tool to Optimize Binding and Selectivity of Protein–Ligand Complexes
inferred← citeshttps://doi.org/10.1021/acs.jpclett.0c02836openalex-snapshot
COSMO-RS-Based Descriptors for the Machine Learning-Enabled Screening of Nucleotide Analogue Drugs against SARS-CoV‑2
inferred← citeshttps://doi.org/10.1021/acssuschemeng.4c07423openalex-snapshot
Identifying Green Solvent Mixtures for Bioproduct Separation Using Bayesian Experimental Design
inferred← citeshttps://doi.org/10.1021/ci300205popenalex-snapshot
COSMOsim3D: 3D-Similarity and Alignment Based on COSMO Polarization Charge Densities
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/10.1146/annurev-chembioeng-073009-100903openalex-snapshot
COSMO-RS: An Alternative to Simulation for Calculating Thermodynamic Properties of Liquid Mixtures
inferred← citeshttps://doi.org/10.1186/1758-2946-4-s1-p18openalex-snapshot
COSMOsim3D for drug-similarity, alignment, and molecular field analysis
inferred← citeshttps://doi.org/10.4155/fmc-2018-0435openalex-snapshot
Lipophilicity in Drug Design: An Overview of Lipophilicity Descriptors in 3D-QSAR Studies
inferred← citeshttps://doi.org/10.5283/epub.29855openalex-snapshot
Synthesis and structure-activity relationships of inhibitors of bacterial hyaluronidase: An approach to obtain compounds with drug-like properties
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