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
- 423
-
PoreMatMod.jl: Julia Package for in Silico Postsynthetic Modification of Crystal Structure ModelsHenle, E. Adrian / Gantzler, Nickolas / Thallapally, Praveen K. et al. | 2022
- 433
-
Group Contribution and Machine Learning Approaches to Predict Abraham Solute Parameters, Solvation Free Energy, and Solvation EnthalpyChung, Yunsie / Vermeire, Florence H. / Wu, Haoyang et al. | 2022
- 447
-
Interpretation of Structure–Activity Relationships in Real-World Drug Design Data Sets Using Explainable Artificial IntelligenceHarren, Tobias / Matter, Hans / Hessler, Gerhard et al. | 2022
- 463
-
Yuel: Improving the Generalizability of Structure-Free Compound–Protein Interaction PredictionWang, Jian / Dokholyan, Nikolay V. et al. | 2022
- 472
-
Incorporating NOE-Derived Distances in Conformer Generation of Cyclic Peptides with Distance GeometryWang, Shuzhe / Krummenacher, Kajo / Landrum, Gregory A. et al. | 2022
- 486
-
Discovery of New Estrogen-Related Receptor α Agonists via a Combination Strategy Based on Shape Screening and Ensemble DockingLi, Dongping / Jiang, Kexin / Teng, Dan et al. | 2022
- 498
-
EViS: An Enhanced Virtual Screening Approach Based on Pocket–Ligand SimilarityZhang, Wenyi / Huang, Jing et al. | 2022
- 511
-
Classification Model for the Second Extracellular Loop of Class A GPCRsNicoli, Alessandro / Dunkel, Andreas / Giorgino, Toni et al. | 2022
- 523
-
Importance of Three-Body Problems and Protein–Protein Interactions in Proteolysis-Targeting Chimera Modeling: Insights from Molecular Dynamics SimulationsLi, Wenqing / Zhang, Jiabin / Guo, Li et al. | 2022
- 533
-
Divide and Conquer. Pocket-Opening Mixed-Solvent Simulations in the Perspective of Docking Virtual Screening Applications for Drug DiscoverySabanés Zariquiey, Francesc / Jacoby, Edgar / Vos, Ann et al. | 2022
- 544
-
Local Electronic Charge Transfer in the Helical Induction of Cis-Transoid Poly(4-carboxyphenyl)acetylene by Chiral AminesPenaloza-Amion, Montserrat / C. Rêgo, Celso R. / Wenzel, Wolfgang et al. | 2022
- 553
-
Comparison of Combinatorial Fragment Spaces and Its Application to Ultralarge Make-on-Demand Compound CatalogsBellmann, Louis / Penner, Patrick / Gastreich, Marcus et al. | 2022
- 567
-
Property Map Collective Variable as a Useful Tool for a Force Field CorrectionTrapl, Dalibor / Krupička, Martin / Višňovský, Vladimír et al. | 2022
- 577
-
Reliable In Silico Ranking of Engineered Therapeutic TCR Binding Affinities with MMPB/GBSACrean, Rory M. / Pudney, Christopher R. / Cole, David K. et al. | 2022
- 591
-
Effect of Oriented Electric Fields on Biologically Relevant Iron–Sulfur Clusters: Tuning Redox Reactivity for CatalysisGaughan, Samuel J. H. / Hirst, Jonathan D. / Croft, Anna K. et al. | 2022
- 602
-
Assembly and Analysis of Cell-Scale Membrane EnvelopesVermaas, Josh V. / Mayne, Christopher G. / Shinn, Eric et al. | 2022
- 618
-
Computational Identification of Possible Allosteric Sites and Modulators of the SARS-CoV‑2 Main ProteaseDasGupta, Debarati / Chan, Wallace K. B. / Carlson, Heather A. et al. | 2022
- 627
-
R346K Mutation in the Mu Variant of SARS-CoV‑2 Alters the Interactions with Monoclonal Antibodies from Class 2: A Free Energy Perturbation StudyFratev, Filip et al. | 2022
- 632
-
Mechanism of Sugar Ring Contraction and Closure Catalyzed by UDP‑d‑apiose/UDP‑d‑xylose Synthase (UAXS)Wang, Yijing / Li, Xinyi / Wei, Jingjing et al. | 2022
- 647
-
EnzyHTP: A High-Throughput Computational Platform for Enzyme ModelingShao, Qianzhen / Jiang, Yaoyukun / Yang, Zhongyue J. et al. | 2022
- 656
-
Structural Insights into the Cofactor Role of Heparin/Heparan Sulfate in Binding between the SARS-CoV‑2 Spike Protein and Host Angiotensin-Converting Enzyme IIWang, Xiaocong / Bie, Lihua / Gao, Jun et al. | 2022
- 668
-
Highly Similar Sequence and Structure Yet Different Biophysical Behavior: A Computational Study of Two Triosephosphate IsomerasesChávez-García, Cecilia / Karttunen, Mikko et al. | 2022
- 678
-
Deciphering a Pharmacophore Network: A Case Study Using BCR-ABL DataGeslin, Damien / Lepailleur, Alban / Manguin, Jean-Luc et al. | 2022
- 692
-
Identification, Synthesis, and Biological Evaluations of Potent Inhibitors Targeting Type I Protein Arginine MethyltransferasesLi, Xiao / Zhang, Lun / Xu, Jing et al. | 2022
- 703
-
The Impact of Experimental and Calculated Error on the Performance of Affinity PredictionsTresadern, Gary / Tatikola, Kanaka / Cabrera, Javier et al. | 2022
- 718
-
A Workflow of Integrated Resources to Catalyze Network Pharmacology Driven COVID-19 ResearchZahoránszky-Kőhalmi, Gergely / Siramshetty, Vishal B. / Kumar, Praveen et al. | 2022
- 730
-
MeCOM: A Method for Comparing Three-Dimensional Metalloenzyme Active SitesLi, Gen / Dai, Qing-Qing / Li, Guo-Bo et al. | 2022
- 740
-
Inclusion of Desolvation Energy into Protein–Protein Docking through Atomic Contact PotentialsLi, Hao / Yan, Yumeng / Zhao, Xuejun et al. | 2022
- 751
-
Retraction of “Challenges in Predicting Aqueous Solubility of Organic Molecules Using the COSMO-RS Model”Duanmu, Kaining / Andersen, Amity / Gao, Peiyuan et al. | 2022