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
- 3941
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Editorial on Machine LearningWei, Guo-Wei / Zhu, Feng / Merz, Kenneth M. et al. | 2022
- 3942
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BILN: A Human-Readable Line Notation for Complex PeptidesFox, Thomas / Bieler, Michael / Haebel, Peter et al. | 2022
- 3948
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SMICLR: Contrastive Learning on Multiple Molecular Representations for Semisupervised and Unsupervised Representation LearningPinheiro, Gabriel A. / Da Silva, Juarez L. F. / Quiles, Marcos G. et al. | 2022
- 3961
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Hom-Complex-Based Machine Learning (HCML) for the Prediction of Protein–Protein Binding Affinity Changes upon MutationLiu, Xiang / Feng, Huitao / Wu, Jie et al. | 2022
- 3970
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Batched Bayesian Optimization for Drug Design in Noisy EnvironmentsBellamy, Hugo / Rehim, Abbi Abdel / Orhobor, Oghenejokpeme I. et al. | 2022
- 3982
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Investigation of a Data Split Strategy Involving the Time Axis in Adverse Event Prediction Using Machine LearningMorita, Katsuhisa / Mizuno, Tadahaya / Kusuhara, Hiroyuki et al. | 2022
- 3993
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Determination of Molecule Category of Ligands Targeting the Ligand-Binding Pocket of Nuclear Receptors with Structural Elucidation and Machine LearningWang, Qinghua / Wang, Zhe / Tian, Sheng et al. | 2022
- 4008
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Enhancing Protein Function Prediction Performance by Utilizing AlphaFold-Predicted Protein StructuresMa, Wenjian / Zhang, Shugang / Li, Zhen et al. | 2022
- 4018
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Prior Knowledge for Predictive Modeling: The Case of Acute Aquatic ToxicityShavalieva, Gulnara / Papadokonstantakis, Stavros / Peters, Gregory et al. | 2022
- 4032
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Molecular Design Method Using a Reversible Tree Representation of Chemical Compounds and Deep Reinforcement LearningIshitani, Ryuichiro / Kataoka, Toshiki / Rikimaru, Kentaro et al. | 2022
- 4049
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How Well Can We Predict Mass Spectra from Structures? Benchmarking Competitive Fragmentation Modeling for Metabolite Identification on Untrained Tandem Mass SpectraBremer, Parker Ladd / Vaniya, Arpana / Kind, Tobias et al. | 2022
- 4057
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Predicting Total Drug Clearance and Volumes of Distribution Using the Machine Learning-Mediated Multimodal Method through the Imputation of Various Nonclinical DataIwata, Hiroaki / Matsuo, Tatsuru / Mamada, Hideaki et al. | 2022
- 4066
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Design of Peptides that Fold and Self-Assemble on GraphiteLegleiter, Justin / Thakkar, Ravindra / Velásquez-Silva, Astrid et al. | 2022
- 4083
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Assessment of Reversibility for Covalent Cysteine Protease Inhibitors Using Quantum Mechanics/Molecular Mechanics Free Energy SurfacesDos Santos, Alberto M. / Oliveira, Amanda Ruslana Santana / da Costa, Clauber H. S. et al. | 2022
- 4095
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Accurate Binding Free Energy Method from End-State MD SimulationsAkkus, Ebru / Tayfuroglu, Omer / Yildiz, Muslum et al. | 2022
- 4107
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Minimal Basis Set Hartree–Fock Corrected with Atom-Centered Potentials for Molecular Crystal Modeling and Crystal Structure PredictionTuca, Emilian / DiLabio, Gino / Otero-de-la-Roza, Alberto et al. | 2022
- 4122
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Quantum Chemical Calculations with Machine Learning for Multipolar Electrostatics Prediction in RNA: An Application to PentoseYuan, Yongna / Yan, Haoqiu / Cui, Zeyang et al. | 2022
- 4134
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Protein-Based Virtual Screening Tools Applied for RNA–Ligand Docking Identify New Binders of the preQ1‑RiboswitchKallert, Elisabeth / Fischer, Tim R. / Schneider, Simon et al. | 2022
- 4149
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Finite Element Modeling of Atmospheric Water Extraction by Way of Highly Porous Adsorbents: A Roadmap for Solver Construction with Model Factor Sensitivity ScreeningGildernew, Evan / Yang, Sungwoo et al. | 2022
- 4162
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Nonbonded Force Field Parameters from Minimal Basis Iterative Stockholder Partitioning of the Molecular Electron Density Improve CB7 Host–Guest Affinity PredictionsGonzález, Duván / Macaya, Luis / Castillo-Orellana, Carlos et al. | 2022
- 4175
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Structural and Dynamic Effects of PTEN C‑Terminal Tail PhosphorylationSmith, Iris N. / Dawson, Jennifer E. / Krieger, James et al. | 2022
- 4191
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Long-Time Oxygen Localization in Electron Transfer FlavoproteinSalerno, K. Michael / Domenico, Janna / Le, Nam Q. et al. | 2022
- 4200
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Fundamental Redesign of the TIGER2hs Kernel to Address Severe Parameter SensitivitySchulig, Lukas / Geist, Norman / Delcea, Mihaela et al. | 2022
- 4210
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Calmodulin’s Interdomain Linker Is Optimized for Dynamics Signal Transmission and Calcium BindingSun, Bin / Kekenes-Huskey, Peter M. et al. | 2022
- 4222
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Markov State Models and Molecular Dynamics Simulations Reveal the Conformational Transition of the Intrinsically Disordered Hypervariable Region of K‑Ras4B to the Ordered ConformationZhang, Hao / Ni, Duan / Fan, Jigang et al. | 2022
- 4232
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Protein Repair and Analysis Server: A Web Server to Repair PDB Structures, Add Missing Heavy Atoms and Hydrogen Atoms, and Assign Secondary Structures by Amide InteractionsNnyigide, Osita Sunday / Nnyigide, Tochukwu Olunna / Lee, Sun-Gu et al. | 2022
- 4247
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QM/MM Well-Tempered Metadynamics Study of the Mechanism of XBP1 mRNA Cleavage by Inositol Requiring Enzyme 1α RNaseMahdizadeh, Sayyed Jalil / Pålsson, Emil / Carlesso, Antonio et al. | 2022
- 4261
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Modeling the Enzymatic Mechanism of the SARS-CoV‑2 RNA-Dependent RNA Polymerase by DFT/MM-MD: An Unusual Active Site Leading to High Replication RatesBignon, Emmanuelle / Monari, Antonio et al. | 2022
- 4270
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PROST: AlphaFold2-aware Sequence-Based Predictor to Estimate Protein Stability Changes upon Missense MutationsIqbal, Shahid / Ge, Fang / Li, Fuyi et al. | 2022
- 4283
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Learning Protein Embedding to Improve Protein Fold Recognition Using Deep Metric LearningZhu, Guan-Yu / Liu, Yan / Wang, Peng-Hao et al. | 2022
- 4292
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Celebrating the Next Generation of Women in Computational Chemistry to Increase Diversity, Equity, Inclusion, and RespectPalermo, Giulia et al. | 2022