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Multidimensional Drug Design: Simultaneous Analysis of Binding and Relative Efficacy Profiles of N<sup>6</sup>-substituted-4′-thioadenosines A<sub>3</sub> Adenosine Receptor Agonists.
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- Chemical Biology & Drug Design, 2010, v. 75, n. 6, p. 607, doi. 10.1111/j.1747-0285.2010.00971.x
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- Article
AKT Inhibitors: The Road Ahead to Computational Modeling-Guided Discovery.
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- International Journal of Molecular Sciences, 2021, v. 22, n. 8, p. 3944, doi. 10.3390/ijms22083944
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- Article
Alignment-Free Method to Predict Enzyme Classes and Subclasses.
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- International Journal of Molecular Sciences, 2019, v. 20, n. 21, p. 5389, doi. 10.3390/ijms20215389
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- Article
Prediction of the Toxicity of Binary Mixtures by QSAR Approach Using the Hypothetical Descriptors.
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- International Journal of Molecular Sciences, 2018, v. 19, n. 11, p. 3423, doi. 10.3390/ijms19113423
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- Article
Molecular Dynamics Simulation Study of the Selectivity of a Silica Polymer for Ibuprofen.
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- International Journal of Molecular Sciences, 2016, v. 17, n. 7, p. 1083, doi. 10.3390/ijms17071083
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- Article
Challenging the limits of detection of sialylated Thomsen- Friedenreich antigens by in-gel deglycosylation and nano- LC- MALDI- TOF- MS.
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- Electrophoresis, 2013, v. 34, n. 16, p. 2337, doi. 10.1002/elps.201300148
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- Article
Effect of van der Waals interactions in the DFT description of self-assembled monolayers of thiols on gold.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 5, p. 1, doi. 10.1007/s00214-015-1666-y
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- Article
Enzymatic formation of ions and their detection at a three-phase electrode.
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- Journal of Solid State Electrochemistry, 2005, v. 9, n. 6, p. 469, doi. 10.1007/s10008-005-0696-0
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- Article
Strengths,Weaknesses, Opportunities and Threats: Computational Studies of Mn- and Fe-Catalyzed Epoxidations.
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- Catalysts (2073-4344), 2017, v. 7, n. 1, p. 2, doi. 10.3390/catal7010002
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- Article
Fischer-Tropsch Synthesis on Multicomponent Catalysts: What Can We Learn from Computer Simulations?
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- Catalysts (2073-4344), 2015, v. 5, n. 1, p. 3, doi. 10.3390/catal5010003
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- Article
Multi-Target In Silico Prediction of Inhibitors for Mitogen-Activated Protein Kinase-Interacting Kinases.
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- Biomolecules (2218-273X), 2021, v. 11, n. 11, p. 1670, doi. 10.3390/biom11111670
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- Article
Dynamical Rearrangement of Human Epidermal Growth Factor Receptor 2 upon Antibody Binding: Effects on the Dimerization.
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- Biomolecules (2218-273X), 2019, v. 9, n. 11, p. 706, doi. 10.3390/biom9110706
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- Article
Prioritizing Hits with Appropriate Trade-Offs Between HIV-1 Reverse Transcriptase Inhibitory Efficacy and MT4 Blood Cells Toxicity Through Desirability-Based Multiobjective Optimization and Ranking.
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- Molecular Informatics, 2010, v. 29, n. 4, p. 303, doi. 10.1002/minf.200900047
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- Article
Design, Synthesis, and Evaluation of Antineoplastic Activity of Novel Carbocyclic Nucleosides.
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- Molecular Informatics, 2010, v. 29, n. 3, p. 213
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- Article
Exploring rare chemical phenomena using fractional nuclear charges: The cis‐effect in N<sub>2</sub>F<sub>2</sub>.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 17, p. 1, doi. 10.1002/qua.25662
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- Article
Mechanism of aziridination of styrene catalyzed by copper(I) bis(oxazoline).
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 16, p. 2002, doi. 10.1002/qua.24430
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- Article
Perturbation Theory Machine Learning Model for Phenotypic Early Antineoplastic Drug Discovery: Design of Virtual Anti-Lung-Cancer Agents.
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- Applied Sciences (2076-3417), 2024, v. 14, n. 20, p. 9344, doi. 10.3390/app14209344
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- Article
Theoretical insights on helix repacking as the origin of P-glycoprotein promiscuity.
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- Scientific Reports, 2020, v. 10, n. 1, p. 1, doi. 10.1038/s41598-020-66587-5
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- Article
New Mechanistic Insights on Carbon Nanotubes' Nanotoxicity Using Isolated Submitochondrial Particles, Molecular Docking, and Nano-QSTR Approaches.
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- Biology (2079-7737), 2021, v. 10, n. 3, p. 171, doi. 10.3390/biology10030171
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- Article
Desirability-based multiobjective optimization for global QSAR studies: Application to the design of novel NSAIDs with improved analgesic, antiinflammatory, and ulcerogenic profiles.
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- Journal of Computational Chemistry, 2008, v. 29, n. 14, p. 2445, doi. 10.1002/jcc.20994
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- Article
Computational chemistry approach for the early detection of drug-induced idiosyncratic liver toxicity.
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- Journal of Computational Chemistry, 2008, v. 29, n. 4, p. 533, doi. 10.1002/jcc.20812
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- Article
Density of Deep Eutectic Solvents: The Path Forward Cheminformatics-Driven Reliable Predictions for Mixtures.
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- Molecules, 2021, v. 26, n. 19, p. 5779, doi. 10.3390/molecules26195779
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- Article
Unravelling the Interactions of Magnetic Ionic Liquids by Energy Decomposition Schemes: Towards a Transferable Polarizable Force Field.
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- Molecules, 2021, v. 26, n. 18, p. 5526, doi. 10.3390/molecules26185526
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- Article
Intrinsic Dynamic and Static Nature of Halogen Bonding in Neutral Polybromine Clusters, with the Structural Feature Elucidated by QTAIM Dual-Functional Analysis and MO Calculations.
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- Molecules, 2021, v. 26, n. 10, p. 2936, doi. 10.3390/molecules26102936
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- Article
Targeting Beta-Blocker Drug–Drug Interactions with Fibrinogen Blood Plasma Protein: A Computational and Experimental Study.
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- Molecules, 2020, v. 25, n. 22, p. 5425, doi. 10.3390/molecules25225425
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- Article
Interaction of Coumarin Phytoestrogens with ERα and ERβ: A Molecular Dynamics Simulation Study.
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- Molecules, 2020, v. 25, n. 5, p. 1165, doi. 10.3390/molecules25051165
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- Article
Towards the Discovery of a Novel Class of Monoamine Oxidase Inhibitors: Structure-Property-Activity and Docking Studies on Chromone Amides.
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- ChemMedChem, 2011, v. 6, n. 4, p. 628, doi. 10.1002/cmdc.201000452
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- Article
Molecular dynamics simulations of mouse ferrochelatase variants: what distorts and orientates the porphyrin?
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- Journal of Biological Inorganic Chemistry (JBIC), 2009, v. 14, n. 7, p. 1119, doi. 10.1007/s00775-009-0556-y
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- Article
A desirability-based multi objective approach for the virtual screening discovery of broad-spectrum anti-gastric cancer agents.
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- PLoS ONE, 2018, v. 13, n. 2, p. 1, doi. 10.1371/journal.pone.0192176
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- Article
Theoretical study of morphine and heroin: Conformational study in gas phase and aqueous solution and electron distribution analysis.
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- International Journal of Quantum Chemistry, 2010, v. 110, n. 13, p. 2472, doi. 10.1002/qua.22851
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- Article
On the stability of metal-aminoacid complexes in water based on water-ligand exchange reactions and electronic properties: Detailed study on iron-glycine hexacoordinated complexes.
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- Journal of Computational Chemistry, 2010, v. 31, n. 15, p. 2735, doi. 10.1002/jcc.21567
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- Article