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
- 4513
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AntiBac-Pred: A Web Application for Predicting Antibacterial Activity of Chemical CompoundsPogodin, Pavel V. / Lagunin, Alexey A. / Rudik, Anastasia V. et al. | 2019
- 4519
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VMD Store–A VMD Plugin to Browse, Discover, and Install VMD ExtensionsFernandes, Henrique S. / Sousa, Sérgio F. / Cerqueira, Nuno M. F. S. A. et al. | 2019
- 4524
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Intraresidual Correlated Motions in Peptide ChainsBastida, Adolfo / Carmona-García, Javier / Zúñiga, José et al. | 2019
- 4528
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Deep Transferable Compound Representation across Domains and Tasks for Low Data Drug DiscoveryAbbasi, Karim / Poso, Antti / Ghasemi, Jahanbakhsh et al. | 2019
- 4540
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Incorporating Explicit Water Molecules and Ligand Conformation Stability in Machine-Learning Scoring FunctionsLu, Jianing / Hou, Xuben / Wang, Cheng et al. | 2019
- 4550
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EncoderMap(II): Visualizing Important Molecular Motions with Improved Generation of Protein ConformationsLemke, Tobias / Berg, Andrej / Jain, Alok et al. | 2019
- 4561
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ATBdiscrimination: An in Silico Tool for Identification of Active Tuberculosis Disease Based on Routine Blood Test and T‑SPOT.TB Detection ResultsWu, Jiangpeng / Bai, Jun / Wang, Wei et al. | 2019
- 4569
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Conjugated Quantitative Structure–Property Relationship Models: Application to Simultaneous Prediction of Tautomeric Equilibrium Constants and Acidity of MoleculesZankov, Dmitry V. / Madzhidov, Timur I. / Rakhimbekova, Assima et al. | 2019
- 4577
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Prediction of CYP450 Enzyme–Substrate Selectivity Based on the Network-Based Label Space Division MethodShan, Xiaoqi / Wang, Xiangeng / Li, Cheng-dong et al. | 2019
- 4587
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ADMET Evaluation in Drug Discovery. 19. Reliable Prediction of Human Cytochrome P450 Inhibition Using Artificial Intelligence ApproachesWu, Zhenxing / Lei, Tailong / Shen, Chao et al. | 2019
- 4602
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Revisiting the Relationship Between Correlation Coefficient, Confidence Level, and Sample SizeYang, Qifan / Su, Minyi / Li, Yan et al. | 2019
- 4613
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Novel Consensus Architecture To Improve Performance of Large-Scale Multitask Deep Learning QSAR ModelsZakharov, Alexey V. / Zhao, Tongan / Nguyen, Dac-Trung et al. | 2019
- 4625
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Connected Subgraph Fingerprints: Representing Molecules Using Exhaustive Subgraph EnumerationBellmann, Louis / Penner, Patrick / Rarey, Matthias et al. | 2019
- 4636
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Machine Learning Prediction on Properties of Nanoporous Materials Utilizing Pore Geometry BarcodesZhang, Xiangyu / Cui, Jing / Zhang, Kexin et al. | 2019
- 4645
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Designing DNA Encoded Libraries of Diverse Products in a Focused Property SpaceZhu, Hongyao / Flanagan, Mark E. / Stanton, Robert V. et al. | 2019
- 4654
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Three-Dimensional Analysis of Binding Sites for Predicting Binding Affinities in Drug DesignErdas-Cicek, Ozlem / Atac, Ali Osman / Gurkan-Alp, A. Selen et al. | 2019
- 4663
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Evaluating Computational Chemistry Methods for Isotopic Fractionation between CO2(g) and H2O(g)Boettger, Jason D. / Kubicki, James D. et al. | 2019
- 4678
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Protein Preparation Automatic Protocol for High-Throughput Inverse Virtual Screening: Accelerating the Target Identification by Computational MethodsDe Vita, Simona / Lauro, Gianluigi / Ruggiero, Dafne et al. | 2019
- 4691
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Probing Protein Allostery as a Residue-Specific Concept via Residue Response MapsHayatshahi, Hamed S. / Ahuactzin, Emilio / Tao, Peng et al. | 2019
- 4706
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Prediction of pK a Using Machine Learning Methods with Rooted Topological Torsion Fingerprints: Application to Aliphatic AminesLu, Yipin / Anand, Shankara / Shirley, William et al. | 2019
- 4720
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Optimal Measurement Network of Pairwise DifferencesXu, Huafeng et al. | 2019
- 4729
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Ring Puckering Landscapes of Glycosaminoglycan-Related Monosaccharides from Molecular Dynamics SimulationsAlibay, Irfan / Bryce, Richard A. et al. | 2019
- 4742
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Toward Predicting Intermetallics Surface Properties with High-Throughput DFT and Convolutional Neural NetworksPalizhati, Aini / Zhong, Wen / Tran, Kevin et al. | 2019
- 4750
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Atom Type Independent Modeling of the Conformational Energy of Benzylic, Allylic, and Other Bonds Adjacent to Conjugated SystemsChampion, Candide / Barigye, Stephen J. / Wei, Wanlei et al. | 2019
- 4764
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Torsional Energy Barriers of Biaryls Could Be Predicted by Electron Richness/Deficiency of Aromatic Rings; Advancement of Molecular Mechanics toward Atom-Type IndependenceWei, Wanlei / Champion, Candide / Liu, Zhaomin et al. | 2019
- 4778
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Evaluation of Force-Field Calculations of Lattice Energies on a Large Public Dataset, Assessment of Pharmaceutical Relevance, and Comparison to Density Functional TheoryMarchese Robinson, Richard L. / Geatches, Dawn / Morris, Chris et al. | 2019
- 4793
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Residue-Specific Force Field Improving the Sample of Intrinsically Disordered Proteins and Folded ProteinsYang, Sheng / Liu, Hao / Zhang, Yangpeng et al. | 2019
- 4806
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Benchmarking Different QM Levels for Usage with COSMO-RSReinisch, Jens / Diedenhofen, Michael / Wilcken, Rainer et al. | 2019
- 4814
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New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences CommunityPritchard, Benjamin P. / Altarawy, Doaa / Didier, Brett et al. | 2019
- 4821
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GPU-Accelerated Implementation of Continuous Constant pH Molecular Dynamics in Amber: pK a Predictions with Single-pH SimulationsHarris, Robert C. / Shen, Jana et al. | 2019
- 4833
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Convolution Neural Network-Based Prediction of Protein ThermostabilityFang, Xingrong / Huang, Jinsha / Zhang, Rui et al. | 2019
- 4844
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Massive in Silico Study of Noble Gas Binding to the Structural ProteomeWinkler, D. A. / Warden, A. C. / Prangé, T. et al. | 2019
- 4855
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Comparison of Carbohydrate Force Fields Using Gaussian Accelerated Molecular Dynamics Simulations and Development of Force Field Parameters for Heparin-Analogue PentasaccharidesBalogh, Gábor / Gyöngyösi, Tamás / Timári, István et al. | 2019
- 4868
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Molecular Oxygen Binding in the Mitochondrial Electron Transfer FlavoproteinHusen, Peter / Nielsen, Claus / Martino, Carlos F. et al. | 2019
- 4880
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Scaffold-Based Analytics: Enabling Hit-to-Lead Decisions by Visualizing Chemical Series Linked across Large DatasetsBandyopadhyay, Deepak / Kreatsoulas, Constantine / Brady, Pat G. et al. | 2019
- 4893
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Prediction of Oral Bioavailability in Rats: Transferring Insights from in Vitro Correlations to (Deep) Machine Learning Models Using in Silico Model Outputs and Chemical Structure ParametersSchneckener, Sebastian / Grimbs, Sergio / Hey, Jessica et al. | 2019
- 4906
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STarFish: A Stacked Ensemble Target Fishing Approach and its Application to Natural ProductsCockroft, Nicholas T. / Cheng, Xiaolin / Fuchs, James R. et al. | 2019
- 4921
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Strong Enrichment of Aromatic and Sulfur-Containing Residues in Ligand–Protein Binding SitesEl Hage, Krystel / Zoete, Vincent et al. | 2019
- 4929
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Can Conformational Changes of Proteins Be Represented in Torsion Angle Space? A Study with Rescaled Ridge RegressionBastolla, Ugo / Dehouck, Yves et al. | 2019
- 4942
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Molecular Mechanism of T‑2 Toxin-Induced Cerebral Edema by Aquaporin‑4 Blocking and PermeationMaroli, Nikhil / Kalagatur, Naveen Kumar / Bhasuran, Balu et al. | 2019
- 4959
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Correction to “admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties”Cheng, Feixiong / Li, Weihua / Zhou, Yadi et al. | 2019