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
- 1911
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Hotspots API: A Python Package for the Detection of Small Molecule Binding Hotspots and Application to Structure-Based Drug DesignCurran, Peter R. / Radoux, Chris J. / Smilova, Mihaela D. et al. | 2020
- 1917
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ProtoCaller: Robust Automation of Binding Free Energy CalculationsSuruzhon, Miroslav / Senapathi, Tharindu / Bodnarchuk, Michael S. et al. | 2020
- 1922
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Simulation Foundry: Automated and F.A.I.R. Molecular ModelingGygli, Gudrun / Pleiss, Juergen et al. | 2020
- 1928
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Application of Symmetry Functions to Large Chemical Spaces Using a Convolutional Neural NetworkSelvaratnam, Balaranjan / Koodali, Ranjit T. / Miró, Pere et al. | 2020
- 1936
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Robust Classification of High-Dimensional Spectroscopy Data Using Deep Learning and Data SynthesisHouston, James / Glavin, Frank G. / Madden, Michael G. et al. | 2020
- 1955
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AMPL: A Data-Driven Modeling Pipeline for Drug DiscoveryMinnich, Amanda J. / McLoughlin, Kevin / Tse, Margaret et al. | 2020
- 1969
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Experimental Error, Kurtosis, Activity Cliffs, and Methodology: What Limits the Predictivity of Quantitative Structure–Activity Relationship Models?Sheridan, Robert P. / Karnachi, Prabha / Tudor, Matthew et al. | 2020
- 1983
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Deep Generative Models for 3D Linker DesignImrie, Fergus / Bradley, Anthony R. / van der Schaar, Mihaela et al. | 2020
- 1996
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Uncertainty-Quantified Hybrid Machine Learning/Density Functional Theory High Throughput Screening Method for CrystalsNoh, Juhwan / Gu, Geun Ho / Kim, Sungwon et al. | 2020
- 2004
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Rapid Identification of X‑ray Diffraction Patterns Based on Very Limited Data by Interpretable Convolutional Neural NetworksWang, Hong / Xie, Yunchao / Li, Dawei et al. | 2020
- 2012
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A New Machine-Learning Tool for Fast Estimation of Liquid Viscosity. Application to Cosmetic OilsGoussard, Valentin / Duprat, François / Ploix, Jean-Luc et al. | 2020
- 2024
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Neural Message Passing for NMR Chemical Shift PredictionKwon, Youngchun / Lee, Dongseon / Choi, Youn-Suk et al. | 2020
- 2031
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Structural Analysis and Identification of False Positive Hits in Luciferase-Based AssaysYang, Zi-Yi / Dong, Jie / Yang, Zhi-Jiang et al. | 2020
- 2044
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Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle PreferencesWang, Shuzhe / Witek, Jagna / Landrum, Gregory A. et al. | 2020
- 2059
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ChemSchematicResolver: A Toolkit to Decode 2D Chemical Diagrams with Labels and R‑Groups into Annotated Chemical Named EntitiesBeard, Edward J. / Cole, Jacqueline M. et al. | 2020
- 2073
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Exploring Topological Pharmacophore Graphs for Scaffold HoppingNakano, Hiroshi / Miyao, Tomoyuki / Funatsu, Kimito et al. | 2020
- 2082
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TeroKit: A Database-Driven Web Server for Terpenome ResearchZeng, Tao / Liu, Zhihong / Zhuang, Jingyuan et al. | 2020
- 2091
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Smallest Maximum Intramolecular Distance: A Novel Method to Mitigate Pregnane Xenobiotic Receptor ActivationBower, Michael J. / Aronov, Alex M. / Cleveland, Thomas et al. | 2020
- 2100
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In Silico Infrared Characterization of Synthetic Cannabinoids by Quantum Chemistry and Chemometricsde Castro, Jade Simões / Rodrigues, Caio Henrique Pinke / Bruni, Aline Thaís et al. | 2020
- 2115
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Theoretical Evaluation of the Molecular Inclusion Process between Chlordecone and Cyclodextrins: A New Method for Mitigating the Basis Set Superposition Error in the Case of an Implicit Solvation ModelGamboa-Carballo, Juan José / Ferino-Pérez, Anthuan / Rana, Vijay Kumar et al. | 2020
- 2126
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TeraChem Cloud: A High-Performance Computing Service for Scalable Distributed GPU-Accelerated Electronic Structure CalculationsSeritan, Stefan / Thompson, Keiran / Martínez, Todd J. et al. | 2020
- 2138
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On the Thermal Stability of O6‑Methylguanine-DNA Methyltransferase from Archaeon Pyrococcus kodakaraensis by Molecular Dynamics SimulationsLópez-Chávez, Erick / Pérez-Hernández, Gerardo / Aparicio, Felipe et al. | 2020
- 2155
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Self-Assembled Two-Dimensional Nanoporous Crystals as Molecular Sieves: Molecular Dynamics Studies of 1,3,5-Tristyrilbenzene‑Cn SuperstructuresJohn, Alexander St. / Roth, Michael W. / Firlej, Lucyna et al. | 2020
- 2169
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d‑SEAMS: Deferred Structural Elucidation Analysis for Molecular SimulationsGoswami, Rohit / Goswami, Amrita / Singh, Jayant K. et al. | 2020
- 2178
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A Grid Map Based Approach to Identify Nonobvious Ligand Design Opportunities in 3D Protein Structure EnsemblesSchmalhorst, Philipp S. / Bergner, Andreas et al. | 2020
- 2189
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Improving Protein-Ligand Docking Results with High-Throughput Molecular Dynamics SimulationsGuterres, Hugo / Im, Wonpil et al. | 2020
- 2199
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Self-Consistent Component Increment Theory for Predicting Enthalpy of FormationZhao, Qiyuan / Savoie, Brett M. et al. | 2020
- 2208
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Separation Selectivity of CH4/CO2 Gas Mixtures in the ZIF‑8 Membrane Explored by Dynamic Monte Carlo SimulationsWan, Zheng / Zhou, Guobing / Dai, Zhongyang et al. | 2020
- 2219
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Basin Hopping Genetic Algorithm for Global Optimization of PtCo ClustersHuang, Rao / Bi, Jian-Xiang / Li, Lei et al. | 2020
- 2229
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Capturing the Effects of Explicit Waters in Implicit Electrostatics Modeling: Qualitative Justification of Gaussian-Based Dielectric Models in DelPhiChakravorty, Arghya / Panday, Shailesh / Pahari, Swagata et al. | 2020
- 2247
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Role of Glycosaminoglycans in Procathepsin B Maturation: Molecular Mechanism Elucidated by a Computational StudyBojarski, Krzysztof K. / Karczyńska, Agnieszka S. / Samsonov, Sergey A. et al. | 2020
- 2257
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Environment-Specific Force Field for Intrinsically Disordered and Ordered ProteinsSong, Dong / Liu, Hao / Luo, Ray et al. | 2020
- 2268
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Modeling the Sterol-Binding Domain of Aster‑A Provides Insight into Its Multiligand SpecificityMoesgaard, Laust / Reinholdt, Peter / Wüstner, Daniel et al. | 2020
- 2282
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Three Popular Force Fields Predict Consensus Mechanism of Amyloid β Peptide Binding to the Dimyristoylgylcerophosphocholine BilayerLockhart, Christopher / Smith, Amy K. / Klimov, Dmitri K. et al. | 2020
- 2294
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Exploring Conformational Dynamics of the Extracellular Venus flytrap Domain of the GABAB Receptor: A Path-Metadynamics StudyEvenseth, Linn S. M. / Ocello, Riccardo / Gabrielsen, Mari et al. | 2020
- 2304
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STACKED – Solvation Theory of Aromatic Complexes as Key for Estimating Drug BindingLoeffler, Johannes R. / Fernández-Quintero, Monica L. / Schauperl, Michael et al. | 2020
- 2314
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PlayMolecule CrypticScout: Predicting Protein Cryptic Sites Using Mixed-Solvent Molecular SimulationsMartinez-Rosell, Gerard / Lovera, Silvia / Sands, Zara A. et al. | 2020
- 2325
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Agonist-Specific Conformations of the M2 Muscarinic Acetylcholine Receptor Assessed by Molecular DynamicsRandáková, Alena / Nelic, Dominik / Doležal, Vladimír et al. | 2020
- 2339
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Best Practices in Utilization of 2D-NMR Spectral Data as the Input for Chemometric Analysis in Biopharmaceutical ApplicationsBrinson, Robert G. / Arbogast, Luke W. / Marino, John P. et al. | 2020
- 2356
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DeeplyTough: Learning Structural Comparison of Protein Binding SitesSimonovsky, Martin / Meyers, Joshua et al. | 2020
- 2367
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HNet-DNN: Inferring New Drug–Disease Associations with Deep Neural Network Based on Heterogeneous Network FeaturesLiu, Hui / Zhang, Wenhao / Song, Yinglong et al. | 2020
- 2377
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Improving Protein–Peptide Docking Results via Pose-Clustering and Rescoring with a Combined Knowledge-Based and MM–GBSA Scoring FunctionTao, Huanyu / Zhang, Yanjun / Huang, Sheng-You et al. | 2020
- 2388
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Accurately Predicting Mutation-Caused Stability Changes from Protein Sequences Using Extreme Gradient BoostingLv, Xuan / Chen, Jianwen / Lu, Yutong et al. | 2020
- 2396
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Development of a Nicotinic Acetylcholine Receptor nAChR α7 Binding Activity Prediction ModelSakkiah, Sugunadevi / Leggett, Carmine / Pan, Bohu et al. | 2020
- 2405
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Correction to Insights to the Binding of a Selective Adenosine A3 Receptor Antagonist using Molecular Dynamic Simulations, MM-PBSA and MM-GBSA Free Energy Calculations, and MutagenesisLagarias, Panagiotis / Barkan, Kerry / Tzortzini, Eva et al. | 2020