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Development of an Infinite Dilution Activity Coefficient Prediction Model for Organic Solutes in Ionic Liquids with Modified Partial Equalization Orbital Electronegativity …
ACS omega 6 (23), 15361-15373, 2021
Hot spot analysis of yap-tead protein-protein interaction using the fragment molecular orbital method and its application for inhibitor discovery
Cancers 13 (16), 4246, 2021
Modeling lipid layers of atopic skin and observation of changes in lipid layer properties with changes in ceramide content
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Comprehensive strategies of machine-learning-based quantitative structure-activity relationship models
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Evaluation of protein descriptors in computer-aided rational protein engineering tasks and its application in property prediction in SARS-CoV-2 spike glycoprotein
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Identification of novel natural product inhibitors against matrix metalloproteinase 9 using quantum mechanical fragment molecular orbital-based virtual screening methods
International journal of molecular sciences 23 (8), 4438, 2022
Quantum computational study of chloride attack on chloromethane for chemical accuracy and quantum noise effects with UCCSD and k-UpCCGSD ansatzes
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De novo molecular design with deep molecular generative models for PPI inhibitors
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Development of an innovative data-driven system to generate descriptive prediction equation of dielectric constant on small sample sets
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Comparison of the Wound‐Healing Effects of Ginsenosides, their Metabolites, and Aglycones
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Identification of a small benzamide inhibitor of influenza virus using a cell-based screening
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Handbook of Computational Chemistry 1-37, 2016
Novel Scaffold Identification of mG lu1 Receptor Negative Allosteric Modulators Using a Hierarchical Virtual Screening Approach
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Inhibition of cancer cell invasion by new ((3, 4-dihydroxy benzylidene) hydrazinyl) pyridine-3-sulfonamide analogs
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Identification of small-molecule compounds targeting the dishevelled PDZ domain by virtual screening and binding studies
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In silico probing and biological evaluation of SETDB1/ESET-targeted novel compounds that reduce tri-methylated histone H3K9 (H3K9me3) level
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Toxicity prediction modeling study for manufactured nanoparticles: Nano-toxicity relationships for human health and environment endpoints
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Assessment of some (Q) SAR-based alternative methods of harmful chemicals and its systematization to support the activities facing regional regulations
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Investigation of Hot Spot Region in XIAP Inhibitor Binding Site by Fragment Molecular Orbital Method
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Development of Natural Compound Molecular Fingerprint (NC-MFP) with the Dictionary of Natural Products (DNP) for natural product-based drug development
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Tyrosinase-targeting gallacetophenone inhibits melanogenesis in melanocytes and human skin-equivalents
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Calculation of the Solvation Free Energy of Neutral and Ionic Molecules in Diverse Solvents
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Computational Drug Discovery Approach Based on Nuclaear Factor-kB Pathway Dynamics
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Conformational Study of N-terminal Prion Peptides by Molecular Dynamics Simulations
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Prediction Models of P-Glycoprotein Substrates Using Simple 2D and 3D Descriptors by a Recursive Partitioning Approach
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Discovery of (E)-5-(benzylideneamino)-1H-benzo[d]imidazol-2(3H)-one derivatives as inhibitors for PTK6
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Discovery of FAK Inhibitors Using Structure Based Drug Design
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QSPR model for the boiling point of diverse organic compounds with applicability domain
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Discovery of Novel Anti-prion Compounds Using In Silico and In Vitro Approaches
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Discovery of 2-aryloxy-4-amino-quinazoline derivatives as novel protease-activated receptor 2 (PAR2) antagonists
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The development of 3D-QSAR study and recursive partitioning of heterocyclic quinone derivatives with antifungal activity
Bioorganic & Medicinal Chemistry 14 1608-1617, 2006
The molecular-level relationship between the properties of liquid water molecules and orientational order
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Classification of dopamine, serotonin, and dual antagonists by decision trees
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Classification of dopamine antagonists using functional feature hypothesis and topological descriptors
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Molecular Simulation of Hydrogen Adsorption in Organic Zeolite
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Ratiometric Determination of Hg2+ Ions Based on Simple Molecular Motifs of Pyrene and Dioxaoctanediamide
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Cyclams Bearing Diametrically Disubstituted Pyrenes as Cu2+- and Hg2+-Selective Fluoroionophores
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Synthesis, in vitro assay, and molecular modeling of new piperidine derivatives having dual inhibitory potency against acetylcholinesterase and aB1-42 aggregation for alzheimer's disease therapeutics
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Common Features of Orientational Order at the Temperature of Maximum Density for Various Water Models: Molecular Dynamics Study
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Classification of CYP450 3A4 inhibitors and non-inhibitors by using Recursive Partitioning
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New Serotonin 5-HT6 Ligands from Common Feature Pharmacophore Hypotheses
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Classification of Piperazinylalkylisoxazole Library by Recursive Partitioning
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New Combined Model for the Prediction of Regioselectivity in Cytochrome P450/3A4 Mediated Metabolism
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Regioselectivity Prediction of CYP1A2-Mediated Phase I Metabolism
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Synthesis of amide and urea derivatives of benzothiazole as Raf-1 inhibitor
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EaMEAD: Activation Energy Prediction of Cytochrome P450 Mediated Metabolism with Effective Atomic Descriptor
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A robust method for searching the smallest set of smallest rings with a path-included distance matrix
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Grand Canonical Monte Carlo simulations of hydrogen adsorption on aluminophosphate molecular sieves
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Identification of novel inhibitors of HCV RNA-dependent RNA polymerase by pharmacophore-based virtual screening and in vitro evaluation
ioorganic & Medicinal Chemistry 17 2975–2982, 2009
Classification models for CYP450 3A4 inhibitors and non-inhibitors
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Improving gene expression similarity measurement using pathway-based analytic dimension
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Validation and application of orientational order-based TMD prediction
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Bayesian Model for the Classification of GPCR Agonists and Antagonists
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Structure-based virtual screening of novel tubulin inhibitors and their characterization as anti-mitotic agents
Bioorganic & Medicinal Chemistry 18(19) 7092-7100, 2010
Prediction of Relative Stability between TACE/Gelastatin and TACE/Gelastatin Hydroxamate
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The Structure of Lithium Intercalated Graphite Using an Effective Atomic Charge of Lithium
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Polymeric Nanosphere Formed from Temperature-Responsive Polymer Composed of (N, N-Dimethylamino)Ethyl Methacrylate and Ethyl Acrylamid
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A Fast Method for Calculating Geometry Dependent Net Atomic Charges for Polypeptides
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Quantitative Structure-Activity Relationship(QSAR) Study of New Fluorovinyloxyacetamides
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Molecular Engineering.8. Kinetic and Conformational Studies of Resorcin[4]arene -Based C4 Tetraoxatetrathiahemicarceplexes: carceroisomerism and Twistomerism
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Backbone Dynamics for the Wild Type and a Double H52R/T56W Mutant of the vnd/NK-2 Homeodomain from Drosophila melanogaster
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DVSF: A Distributed System for Virtual Screening
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Investigation of the Protonated state of HIV-1 PR. Active Site
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Theoretical Study on Hydrophobicity of Amino Acids by the Solvation Free Energy Density Model
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The PreADME approch: Web-based program for rapid prediction of physicochemical, drug absorption and drug-like properites
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Formalized Web-based Data Searching System for GRID Environment
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A Partition Coefficient Calculation Method with the SFED Model
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Optimization of Neural Networks Architecture for Impact Sensitivity of Energetic Molecular
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Computer Modeling Study of AIDS Drugs: HIV-1 RT Inhibitors
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Determination of the Proton Transfer Energies of Glycine and Alanine and the Influence of Water Molecules
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