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PhyloSophos: a high-throughput scientific name mapping algorithm augmented with explicit consideration of taxonomic science, and its application on natural product (NP) occurrence database processing

BMC bioinformatics, 2023-12, Vol.24 (1), p.475-475, Article 475

2023

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AiKPro: deep learning model for kinome-wide bioactivity profiling using structure-based sequence alignments and molecular 3D conformer ensemble descriptors

Scientific reports, 2023-06, Vol.13 (1), p.10268-10268, Article 10268

2023

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PyQSAR: A Fast QSAR Modeling Platform Using Machine Learning and Jupyter Notebook

Bulletin of the Korean Chemical Society, 2019, 40(1), , pp.39-44

2019

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Pyrido[3,4‐d]pyrimidine as an Acceptor of Thermally Activated Delayed Fluorescent Emitters: Time‐dependent Density Functional Theory Study

Bulletin of the Korean Chemical Society, 2021, 42(7), , pp.977-982

2021

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Prediction of human cytochrome P450 inhibition using bio‐selectivity induced deep neural network

Bulletin of the Korean Chemical Society, 2022, 43(2), , pp.261-269

2022

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Data-Driven Self-sensing Technique for Active Magnetic Bearing

International journal of precision engineering and manufacturing, 2021-06, Vol.22 (6), p.1031-1038

2021

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Adsorption and desorption of tyrosine kinase inhibitor erlotinib on gold nanoparticles

Journal of colloid and interface science, 2014-07, Vol.425 (425), p.96-101

2014

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Water Molecules on the Epoxide Groups of Graphene Oxide Surfaces

Bulletin of the Korean Chemical Society, 2018, 39(11), , pp.1320-1323

2018

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Twelve positions in a β-lactamase that can expand its substrate spectrum with a single amino acid substitution

PloS one, 2012-05, Vol.7 (5), p.e37585

2012

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Transformer-Based Molecular Generative Model for Antiviral Drug Design

Journal of chemical information and modeling, 2024-04, Vol.64 (7), p.2733-2745

2024

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DFT Calculations on the Role of Base in the Reaction between CO2 and Monoethanolamine

Industrial & engineering chemistry research, 2009-02, Vol.48 (4), p.2172-2178

2009

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Identification of Isomers of Organometallic Compounds

Bulletin of the Korean Chemical Society, 2015, 36(6), , pp.1569-1574

2015

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De novo molecular design with deep molecular generative models for PPI inhibitors

Briefings in bioinformatics, 2022-07, Vol.23 (4)

2022

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Substrate Spectrum Extension of PenA in Burkholderia thailandensis with a Single Amino Acid Deletion, Glu168del

Antimicrobial Agents and Chemotherapy, 2012-07, Vol.56 (7), p.4005-4008

2012

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Luminescent properties of 4‐aminobenzo‐15‐crown‐5 after preferential binding of ferric ions in aqueous solutions

Luminescence (Chichester, England), 2017-06, Vol.32 (4), p.549-554

2017

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Mutations in ArgS Arginine-tRNA Synthetase Confer Additional Antibiotic Tolerance Protection to Extended-Spectrum-β-Lactamase-Producing Burkholderia thailandensis

Antimicrobial agents and chemotherapy, 2020-05, Vol.64 (6)

2020

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A New Efficient Conformational Search Method for ab initio Protein Folding Study: Window Growth Evolutionary Algorithm

Bulletin of the Korean Chemical Society, 2016, 37(12), , pp.1971-1976

2016

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In Silico Development of Quorum‐Sensing Inhibitors

Bulletin of the Korean Chemical Society, 2017, 38(7), , pp.728-734

2017

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generalized G-SFED continuum solvation free energy calculation model

Proceedings of the National Academy of Sciences - PNAS, 2013-02, Vol.110 (8), p.E662-E667

2013

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Mutations in MetG (methionyl-tRNA synthetase) and TrmD [tRNA (guanine-N1)-methyltransferase] conferring meropenem tolerance in Burkholderia thailandensis

Journal of antimicrobial chemotherapy, 2018-02, Vol.73 (2), p.332-338

2018

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New Combined Model for the Prediction of Regioselectivity in Cytochrome P450/3A4 Mediated Metabolism

Journal of chemical information and modeling, 2008-03, Vol.48 (3), p.591-601

2008

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Gold Nanoparticle-based Surface-enhanced Raman Scattering Fe(III) Ion Sensor

Bulletin of the Korean Chemical Society, 2015, 36(1), , pp.244-249

2015

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Calculation of the Solvation Free Energy of Neutral and Ionic Molecules in Diverse Solvents

Journal of chemical information and modeling, 2011-01, Vol.51 (1), p.105-114

2011

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Computational classification models for predicting the interaction of compounds with hepatic organic ion importers

Drug metabolism and pharmacokinetics, 2015-10, Vol.30 (5), p.347-351

2015

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A Two-Component-System-Governed Regulon That Includes a β-Lactamase Gene is Responsive to Cell Envelope Disturbance

mBio, 2022-08, Vol.13 (4), p.e0174922-e0174922

2022

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PhyloSophos: a high-throughput scientific name mapping algorithm augmented with explicit consideration of taxonomic science, and its application on natural product (NP) occurrence database processing

AiKPro: deep learning model for kinome-wide bioactivity profiling using structure-based sequence alignments and molecular 3D conformer ensemble descriptors

PyQSAR: A Fast QSAR Modeling Platform Using Machine Learning and Jupyter Notebook

Pyrido[3,4‐d]pyrimidine as an Acceptor of Thermally Activated Delayed Fluorescent Emitters: Time‐dependent Density Functional Theory Study

Prediction of human cytochrome P450 inhibition using bio‐selectivity induced deep neural network

Data-Driven Self-sensing Technique for Active Magnetic Bearing

Adsorption and desorption of tyrosine kinase inhibitor erlotinib on gold nanoparticles

Water Molecules on the Epoxide Groups of Graphene Oxide Surfaces

Twelve positions in a β-lactamase that can expand its substrate spectrum with a single amino acid substitution

Transformer-Based Molecular Generative Model for Antiviral Drug Design

DFT Calculations on the Role of Base in the Reaction between CO2 and Monoethanolamine

Identification of Isomers of Organometallic Compounds

De novo molecular design with deep molecular generative models for PPI inhibitors

Substrate Spectrum Extension of PenA in Burkholderia thailandensis with a Single Amino Acid Deletion, Glu168del

Luminescent properties of 4‐aminobenzo‐15‐crown‐5 after preferential binding of ferric ions in aqueous solutions

Mutations in ArgS Arginine-tRNA Synthetase Confer Additional Antibiotic Tolerance Protection to Extended-Spectrum-β-Lactamase-Producing Burkholderia thailandensis

A New Efficient Conformational Search Method for ab initio Protein Folding Study: Window Growth Evolutionary Algorithm

In Silico Development of Quorum‐Sensing Inhibitors

generalized G-SFED continuum solvation free energy calculation model

Mutations in MetG (methionyl-tRNA synthetase) and TrmD [tRNA (guanine-N1)-methyltransferase] conferring meropenem tolerance in Burkholderia thailandensis

New Combined Model for the Prediction of Regioselectivity in Cytochrome P450/3A4 Mediated Metabolism

Gold Nanoparticle-based Surface-enhanced Raman Scattering Fe(III) Ion Sensor

Calculation of the Solvation Free Energy of Neutral and Ionic Molecules in Diverse Solvents

Computational classification models for predicting the interaction of compounds with hepatic organic ion importers

A Two-Component-System-Governed Regulon That Includes a β-Lactamase Gene is Responsive to Cell Envelope Disturbance

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