Journal of chemical information and modeling
Die Inhaltsverzeichnisse werden automatisch erzeugt und basieren auf den im Index des TIB-Portals verfügbaren Einzelnachweisen der enthaltenen Beiträge. Die Anzeige der Inhaltsverzeichnisse kann daher unvollständig oder lückenhaft sein.
Inhaltsverzeichnis
- 2511
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Finding the Ion in the RNA-Stack: Can Computational Models Accurately Predict Key Functional Elements in Large Macromolecular Complexes?Marcia, Marco / Manigrasso, Jacopo / De Vivo, Marco et al. | 2021
- 2516
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The SistematX Web Portal of Natural Products: An UpdateCosta, Renan P. O. / Lucena, Lucas F. / Silva, Lorena Mara A. et al. | 2021
- 2523
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DeepFrag: An Open-Source Browser App for Deep-Learning Lead OptimizationGreen, Harrison / Durrant, Jacob D. et al. | 2021
- 2530
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SolTranNet–A Machine Learning Tool for Fast Aqueous Solubility PredictionFrancoeur, Paul G. / Koes, David R. et al. | 2021
- 2537
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Deciphering Antifungal Drug Resistance in Pneumocystis jirovecii DHFR with Molecular Dynamics and Machine LearningLeidner, Florian / Kurt Yilmaz, Nese / Schiffer, Celia A. et al. | 2021
- 2542
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Novel Algorithm to Generate Hydrogen-Disordered Ice StructuresMatsumoto, Masakazu / Yagasaki, Takuma / Tanaka, Hideki et al. | 2021
- 2547
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Automated Generation of Novel Fragments Using Screening Data, a Dual SMILES Autoencoder, Transfer Learning and Syntax CorrectionBilsland, Alan E. / McAulay, Kirsten / West, Ryan et al. | 2021
- 2560
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A Machine Learning Bioinformatics Method to Predict Biological Activity from Biosynthetic Gene ClustersWalker, Allison S. / Clardy, Jon et al. | 2021
- 2572
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Comparative Study of Deep Generative Models on Chemical Space CoverageZhang, Jie / Mercado, Rocío / Engkvist, Ola et al. | 2021
- 2582
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Density Prediction Models for Energetic Compounds Merely Using Molecular TopologyYang, Chunming / Chen, Jie / Wang, Runwen et al. | 2021
- 2594
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Predicting Infrared Spectra with Message Passing Neural NetworksMcGill, Charles / Forsuelo, Michael / Guan, Yanfei et al. | 2021
- 2610
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RNA Backbone Torsion and Pseudotorsion Angle Prediction Using Dilated Convolutional Neural NetworksSingh, Jaswinder / Paliwal, Kuldip / Singh, Jaspreet et al. | 2021
- 2623
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GHOST: Adjusting the Decision Threshold to Handle Imbalanced Data in Machine LearningEsposito, Carmen / Landrum, Gregory A. / Schneider, Nadine et al. | 2021
- 2641
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Quantum Machine Learning Algorithms for Drug Discovery ApplicationsBatra, Kushal / Zorn, Kimberley M. / Foil, Daniel H. et al. | 2021
- 2648
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Deep Learning-Based Conformal Prediction of ToxicityZhang, Jin / Norinder, Ulf / Svensson, Fredrik et al. | 2021
- 2658
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Machine Learning of Analytical Electron Density in Large Molecules Through Message-PassingCuevas-Zuviría, Bruno / Pacios, Luis F. et al. | 2021
- 2667
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Implementation of Quantum Machine Learning for Electronic Structure Calculations of Periodic Systems on Quantum Computing DevicesSureshbabu, Shree Hari / Sajjan, Manas / Oh, Sangchul et al. | 2021
- 2675
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Predictive Models to Identify Small Molecule Activators and Inhibitors of Opioid ReceptorsSakamuru, Srilatha / Zhao, Jinghua / Xia, Menghang et al. | 2021
- 2686
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Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism GenerationLiu, Mengjie / Grinberg Dana, Alon / Johnson, Matthew S. et al. | 2021
- 2697
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XGraphBoost: Extracting Graph Neural Network-Based Features for a Better Prediction of Molecular PropertiesDeng, Daiguo / Chen, Xiaowei / Zhang, Ruochi et al. | 2021
- 2706
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Automatic Identification of Lansoprazole Degradants under Stress Conditions by LC-HRMS with MassChemSite and WebChembaseBonciarelli, Stefano / Desantis, Jenny / Goracci, Laura et al. | 2021
- 2720
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A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Predictions: New Opportunities and Challenges for Drug DiscoveryLin, Zhixiong / Zou, Junjie / Liu, Shuai et al. | 2021
- 2733
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Using Atomic Charges to Describe the pK a of Carboxylic AcidsHaslak, Zeynep Pinar / Zareb, Sabrina / Dogan, Ilknur et al. | 2021
- 2744
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EXPRORER: Rational Cosolvent Set Construction Method for Cosolvent Molecular Dynamics Using Large-Scale ComputationYanagisawa, Keisuke / Moriwaki, Yoshitaka / Terada, Tohru et al. | 2021
- 2754
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Study on the Assembly Mechanisms and Transport Properties of Transmembrane End-Charged Cyclic Peptide NanotubesGong, Ting / Fan, Jianfen et al. | 2021
- 2766
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Automated Grouping of Nanomaterials and Read-Across Prediction of Their Adverse Effects Based on Mathematical OptimizationVarsou, Dimitra-Danai / Koutroumpa, Nikoletta-Maria / Sarimveis, Haralambos et al. | 2021
- 2780
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Insight into the LFA-1/SARS-CoV‑2 Orf7a Complex by Protein–Protein Docking, Molecular Dynamics, and MM-GBSA CalculationsOngaro, Alberto / Oselladore, Erika / Memo, Maurizio et al. | 2021
- 2788
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True Accuracy of Fast Scoring Functions to Predict High-Throughput Screening Data from Docking Poses: The Simpler the BetterTran-Nguyen, Viet-Khoa / Bret, Guillaume / Rognan, Didier et al. | 2021
- 2798
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Transferable Ring Corrections for Predicting Enthalpy of Formation of Cyclic CompoundsZhao, Qiyuan / Iovanac, Nicolae C. / Savoie, Brett M. et al. | 2021
- 2806
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Advanced Electrostatic Model for Monovalent Ions Based on Ab Initio Energy DecompositionJing, Zhifeng / Liu, Chengwen / Ren, Pengyu et al. | 2021
- 2818
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Metal Cation-Binding Mechanisms of Q‑Proline Peptoid Macrocycles in SolutionHurley, Matthew F. D. / Northrup, Justin D. / Ge, Yunhui et al. | 2021
- 2829
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Factors Governing Selectivity of Dopamine Receptor Binding Compounds for D2R and D3R SubtypesHayatshahi, Hamed S. / Luedtke, Robert R. / Taylor, Michelle et al. | 2021
- 2844
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VAD-MM/GBSA: A Variable Atomic Dielectric MM/GBSA Model for Improved Accuracy in Protein–Ligand Binding Free Energy CalculationsWang, Ercheng / Fu, Weitao / Jiang, Dejun et al. | 2021
- 2857
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Lipid Oxidation: Role of Membrane Phase-Separated DomainsOliveira, Maria C. / Yusupov, Maksudbek / Bogaerts, Annemie et al. | 2021
- 2869
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General Protocol for Constructing Molecular Models of NanodiscsKjølbye, Lisbeth R. / De Maria, Leonardo / Wassenaar, Tsjerk A. et al. | 2021
- 2884
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Thermodynamics-Based Molecular Modeling of α‑Helices in Membranes and MicellesLomize, Andrei L. / Schnitzer, Kevin A. / Todd, Spencer C. et al. | 2021
- 2897
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Finding Druggable Sites in Proteins Using TACTICSEvans, Daniel J. / Yovanno, Remy A. / Rahman, Sanim et al. | 2021
- 2911
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PyBindingCurve, Simulation, and Curve Fitting to Complex Binding Systems at EquilibriumShave, Steven / Chen, Yan-Kai / Pham, Nhan T. et al. | 2021
- 2916
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Misfolding and Self-Assembly Dynamics of Microtubule-Binding Repeats of the Alzheimer-Related Protein TauHe, Huan / Liu, Yuying / Sun, Yunxiang et al. | 2021
- 2926
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Conformational Analysis of Heparin-Analogue Pentasaccharides by Nuclear Magnetic Resonance Spectroscopy and Molecular Dynamics SimulationsBalogh, Gábor / Gyöngyösi, Tamás / Timári, István et al. | 2021
- 2937
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3D Interaction Homology: Hydropathic Analyses of the “π–Cation” and “π–π” Interaction Motifs in Phenylalanine, Tyrosine, and Tryptophan ResiduesAL Mughram, Mohammed H. / Catalano, Claudio / Bowry, John P. et al. | 2021
- 2957
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Benchmarking the Ability of Common Docking Programs to Correctly Reproduce and Score Binding Modes in SARS-CoV‑2 Protease MproZev, Shani / Raz, Keren / Schwartz, Renana et al. | 2021
- 2967
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Molecular Mechanisms of the Blockage of Glioblastoma MotilityXu, Jing / Simonelli, Federica / Li, Xiaoyun et al. | 2021
- 2981
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Developing and Assessing Nonbonded Dummy Models of Magnesium Ion with Different Hydration Free Energy ReferencesPeng, Jiarong / Zhang, Yongguang / Jiang, Yang et al. | 2021
- 2998
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Interactive Interface for Graph-Based Analyses of Dynamic H‑Bond Networks: Application to Spike Protein SSiemers, Malte / Bondar, Ana-Nicoleta et al. | 2021
- 3015
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Cyclic Peptides as Protein Kinase Inhibitors: Structure–Activity Relationship and Molecular ModelingSanner, Michel F. / Zoghebi, Khalid / Hanna, Samara et al. | 2021
- 3027
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Quantitative Estimation of Cyclotide-Induced Bilayer Membrane Disruption by Lipid Extraction with Mesoscopic Simulationvan den Broek, Karina / Epple, Matthias / Kersten, Lisa Sophie et al. | 2021
- 3041
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QM/MM Study of the Enzymatic Biodegradation Mechanism of Polyethylene TerephthalateBoneta, Sergio / Arafet, Kemel / Moliner, Vicent et al. | 2021
- 3052
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Adaptative Steered Molecular Dynamics Study of Mutagenesis Effects on Calcium Affinity in the Regulatory Domain of Cardiac Troponin CHantz, Eric R. / Lindert, Steffen et al. | 2021
- 3058
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Dynamic Profiling of β‑Coronavirus 3CL Mpro Protease Ligand-Binding SitesCho, Eunice / Rosa, Margarida / Anjum, Ruhi et al. | 2021
- 3074
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Improving Docking Power for Short Peptides Using Random ForestSanner, Michel F. / Dieguez, Leonard / Forli, Stefano et al. | 2021
- 3091
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Targeting the JAK/STAT Pathway: A Combined Ligand- and Target-Based ApproachGalvez-Llompart, Maria / Ocello, Riccardo / Rullo, Laura et al. | 2021
- 3109
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Data-Driven Ensemble Docking to Map Molecular Interactions of Steroid Analogs with Hepatic Organic Anion Transporting PolypeptidesTuerkova, Alzbeta / Ungvári, Orsolya / Laczkó-Rigó, Réka et al. | 2021
- 3128
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CyProduct: A Software Tool for Accurately Predicting the Byproducts of Human Cytochrome P450 MetabolismTian, Siyang / Cao, Xuan / Greiner, Russell et al. | 2021
- 3141
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Alignment-Free Antimicrobial Peptide Predictors: Improving Performance by a Thorough Analysis of the Largest Available Data SetPinacho-Castellanos, Sergio A. / García-Jacas, César R. / Gilson, Michael K. et al. | 2021
- 3158
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Correction to “Benchmark of Generic Shapes for Macrocycles”Reyes Romero, Atilio / Ruiz-Moreno, Angel Jonathan / Groves, Matthew R. et al. | 2021