#pharamceuticalmodeling 搜尋結果
Bidirectional Long Short-Term Memory (BiLSTM) Neural Networks with Conjoint Fingerprints: Application in Predicting Skin-Sensitizing Agents in Natural Compounds #DeepLearning pubs.acs.org/doi/10.1021/ac… #JCIM Vol65 Issue6 #PharamceuticalModeling
Detection of Putative Ligand Dissociation Pathways in Proteins Using Site-Identification by Ligand Competitive Saturation pubs.acs.org/doi/10.1021/ac… @Alexand29807745 #JCIM Vol65 Issue6 #PharamceuticalModeling
Impact of Varying Velocities and Solvation Boxes on Alchemical Free-Energy Simulations #FEP pubs.acs.org/doi/10.1021/ac… #JCIM Vol65 Issue4 #PharamceuticalModeling
Vertex-Edge-Weighted Molecular Graphs: A Study on Topological Indices and Their Relevance to Physicochemical Properties of Drugs Used in Cancer Treatment pubs.acs.org/doi/10.1021/ac… #JCIM Vol65 Issue4 #PharamceuticalModeling
Scoring Conformational Metastability of Macrocyclic Peptides with Binding Pose Metadynamics #MolecularDynamics pubs.acs.org/doi/10.1021/ac… @imdansin #JCIM Vol65 Issue3 #PharamceuticalModeling
Fatty Alcohol Membrane Model for Quantifying and Predicting Amphiphilicity pubs.acs.org/doi/10.1021/ac… #JCIM Vol65 Issue1 #PharamceuticalModeling
pubs.acs.org
Fatty Alcohol Membrane Model for Quantifying and Predicting Amphiphilicity
Amphiphilicity is an important property for drug development and self-assembly. This paper introduces a general approach based on a simple fatty alcohol (dodecanol) membrane model that can be used to...
Exploring Extended Warheads toward Developing Cysteine-Targeted Covalent Kinase Inhibitors pubs.acs.org/doi/10.1021/ac… #JCIM Vol64 Issue24 #PharamceuticalModeling
Effect of Water Networks On Ligand Binding: Computational Predictions vs Experiments pubs.acs.org/doi/10.1021/ac… @bajuszdavid @janezilas @keserulab #JCIM Vol64 Issue23 #PharamceuticalModeling
Exploring Chemical Spaces in the Billion Range: Is Docking a Computational Alternative to DNA-Encoded Libraries? pubs.acs.org/doi/10.1021/ac… @bajuszdavid @keserulab #JCIM Vol64 Issue23 #PharamceuticalModeling
Elucidating Antibiotic Permeation through the Escherichia coli Outer Membrane: Insights from Molecular Dynamics #MolecularDynamics pubs.acs.org/doi/10.1021/ac… @Figlegend @NUSingapore #JCIM Vol64 Issue21 #PharamceuticalModeling
Discovering Dually Active Anti-cancer Compounds with a Hybrid AI-structure-based Approach #DrugDiscovery pubs.acs.org/doi/10.1021/ac… @MicheleRoggia99 @ben_nitro93 @amendola_g @jussara_amato @scoscona #JCIM Vol64 Issue21 #PharamceuticalModeling
Investigating the Effect of GLU283 Protonation State on the Conformational Heterogeneity of CCR5 by Molecular Dynamics Simulations #MolecularDynamics pubs.acs.org/doi/10.1021/ac… @serdar_durdagi #JCIM Vol64 Issue21 #PharamceuticalModeling
pubs.acs.org
Investigating the Effect of GLU283 Protonation State on the Conformational Heterogeneity of CCR5 by...
CCR5 is a class A GPCR and serves as one of the coreceptors facilitating HIV-1 entry into host cells. This receptor has vital roles in the immune system and is involved in the pathogenesis of...
Analysis of Glycan Recognition by Concanavalin A Using Absolute Binding Free Energy Calculations #ABFE pubs.acs.org/doi/10.1021/ac… @HighSpeedMode @philbiggin @Bryce_Group #JCIM Vol64 Issue20 #PharamceuticalModeling
In Silico Design of Novel RGS2–Galpha-q Interaction Inhibitors with Anticancer Activity #DrugDiscovery pubs.acs.org/doi/10.1021/ac… #JCIM Vol64 Issue20 #PharamceuticalModeling
pubs.acs.org
In Silico Design of Novel RGS2–Galpha-q Interaction Inhibitors with Anticancer Activity
Regulators of G-protein signaling (RGS) are a family of approximately 30 proteins that bind to and deactivate the alpha subunits of G-proteins (Gα) by accelerating their GTP hydrolysis rates, which...
Network Medicine Approach Unravels Endophenotype Signature in Alzheimer’s Disease through Large-Scale Comparative Proteomics Analysis: Vascular Dysfunction as a Prime Example #Alzheimer pubs.acs.org/doi/10.1021/ac… #JCIM Vol64 Issue19 #PharamceuticalModeling
Combined Physics- and Machine-Learning-Based Method to Identify Druggable Binding Sites Using SILCS-Hotspots #MachineLearning pubs.acs.org/doi/10.1021/ac… @erik_nordquist @alex_mackerell #JCIM Vol64 Issue19 #PharamceuticalModeling
Balancing Molecular Size, Activity, Permeability, and Other Properties: Drug Candidates in the Context of Their Chemical Structure Optimization pubs.acs.org/doi/10.1021/ac… @nhfechner #JCIM Vol64 Issue16 #PharamceuticalModeling
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