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
- 4417
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Code Sharing in the Open Science EraWalters, W. Patrick et al. | 2020
- 4421
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Ligand Entropy Is Hard but Should Not Be IgnoredWinkler, David A. et al. | 2020
- 4424
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MRP.py: A Parametrizer of Post-Translationally Modified ResiduesSahrmann, Patrick G. / Donnan, Patrick H. / Merz, Kenneth M. et al. | 2020
- 4429
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Pain-CKB, A Pain-Domain-Specific Chemogenomics Knowledgebase for Target Identification and Systems Pharmacology ResearchFeng, Zhiwei / Chen, Maozi / Shen, Mingzhe et al. | 2020
- 4436
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grand: A Python Module for Grand Canonical Water Sampling in OpenMMSamways, Marley L. / Bruce Macdonald, Hannah E. / Essex, Jonathan W. et al. | 2020
- 4442
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PypKa: A Flexible Python Module for Poisson–Boltzmann-Based pK a CalculationsReis, Pedro B. P. S. / Vila-Viçosa, Diogo / Rocchia, Walter et al. | 2020
- 4449
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Impact of Chemist-In-The-Loop Molecular Representations on Machine Learning OutcomesWills, Todd J. / Polshakov, Dmitrii A. / Robinson, Matthew C. et al. | 2020
- 4457
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Prediction of Energetic Material Properties from Electronic Structure Using 3D Convolutional Neural NetworksCasey, Alex D. / Son, Steven F. / Bilionis, Ilias et al. | 2020
- 4474
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Bayesian Algorithm for RetrosynthesisGuo, Zhongliang / Wu, Stephen / Ohno, Mitsuru et al. | 2020
- 4487
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A Deep-Learning View of Chemical Space Designed to Facilitate Drug DiscoveryMaragakis, Paul / Nisonoff, Hunter / Cole, Brian et al. | 2020
- 4497
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Pathway-Guided Deep Neural Network toward Interpretable and Predictive Modeling of Drug SensitivityDeng, Lei / Cai, Yideng / Zhang, Wenhao et al. | 2020
- 4506
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ChemGrapher: Optical Graph Recognition of Chemical Compounds by Deep LearningOldenhof, Martijn / Arany, Adam / Moreau, Yves et al. | 2020
- 4518
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3‑D Inorganic Crystal Structure Generation and Property Prediction via Representation LearningCourt, Callum J. / Yildirim, Batuhan / Jain, Apoorv et al. | 2020
- 4536
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Comparing Fingerprints for Ligand-Based Virtual Screening: A Fast and Scalable Approach for Unbiased EvaluationMartin, Lewis J. / Bowen, Michael T. et al. | 2020
- 4546
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Comparison of Scaling Methods to Obtain Calibrated Probabilities of Activity for Protein–Ligand PredictionsMervin, Lewis H. / Afzal, Avid M. / Engkvist, Ola et al. | 2020
- 4560
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Machine Learning Predicts Degree of Aromaticity from Structural FingerprintsPonting, David J. / van Deursen, Ruud / Ott, Martin A. et al. | 2020
- 4569
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ivis Dimensionality Reduction Framework for Biomacromolecular SimulationsTian, Hao / Tao, Peng et al. | 2020
- 4582
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De Novo Drug Design of Targeted Chemical Libraries Based on Artificial Intelligence and Pair-Based Multiobjective OptimizationDomenico, Alberga / Nicola, Gambacorta / Daniela, Trisciuzzi et al. | 2020
- 4594
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Guiding Conventional Protein–Ligand Docking Software with Convolutional Neural NetworksJiang, Huaipan / Fan, Mengran / Wang, Jian et al. | 2020
- 4603
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Optimizing Pharmacokinetic Property Prediction Based on Integrated Datasets and a Deep Learning ApproachWang, Xiting / Liu, Meng / Zhang, Lan et al. | 2020
- 4614
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Reason Vectors: Abstract Representation of Chemistry–Biology Interaction Outcomes, for Reasoning and PredictionChakravarti, Suman K. et al. | 2020
- 4629
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Improved Scaffold Hopping in Ligand-Based Virtual Screening Using Neural Representation LearningStojanović, Luka / Popović, Miloš / Tijanić, Nebojša et al. | 2020
- 4640
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Discovery of Dual FGFR4 and EGFR Inhibitors by Machine Learning and Biological EvaluationChen, Xingye / Xie, Wuchen / Yang, Yan et al. | 2020
- 4653
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Nearest Neighbor Gaussian Process for Quantitative Structure–Activity RelationshipsDiFranzo, Anthony / Sheridan, Robert P. / Liaw, Andy et al. | 2020
- 4664
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Annotation of Allosteric Compounds to Enhance Bioactivity Modeling for Class A GPCRsBurggraaff, Lindsey / van Veen, Amber / Lam, Chi Chung et al. | 2020
- 4673
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Thermochemical Data Fusion Using Graph Representation LearningBhattacharjee, Himaghna / Vlachos, Dionisios G. et al. | 2020
- 4684
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PI1M: A Benchmark Database for Polymer InformaticsMa, Ruimin / Luo, Tengfei et al. | 2020
- 4691
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IAMPE: NMR-Assisted Computational Prediction of Antimicrobial PeptidesKavousi, Kaveh / Bagheri, Mojtaba / Behrouzi, Saman et al. | 2020
- 4702
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Metabolic Forest: Predicting the Diverse Structures of Drug MetabolitesHughes, Tyler B. / Dang, Na Le / Kumar, Ayush et al. | 2020
- 4717
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Discovery of a New Donepezil-like Acetylcholinesterase Inhibitor for Targeting Alzheimer’s Disease: Computational Studies with Biological ValidationAkhoon, Bashir Akhlaq / Choudhary, Sushil / Tiwari, Harshita et al. | 2020
- 4730
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Combining Machine Learning and Molecular Dynamics to Predict P‑Glycoprotein SubstratesEsposito, Carmen / Wang, Shuzhe / Lange, Udo E. W. et al. | 2020
- 4750
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Novel Approach to the Analysis of Chemical Third-Order DataLu, Shao Hua / Zhai, Hong Lin / Zhao, Bing Qiang et al. | 2020
- 4757
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The Derivation of a Matched Molecular Pairs Based ADME/Tox Knowledge Base for Compound OptimizationLumley, James A. / Desai, Prashant / Wang, Jibo et al. | 2020
- 4772
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Systematic Investigation of the Data Set Dependency of Protein Stability PredictorsCaldararu, Octav / Mehra, Rukmankesh / Blundell, Tom L. et al. | 2020
- 4785
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Diameter Is a Key 3D Characteristic for Assessments of Efficient Inhibitors of Protein–Protein InteractionsNakadai, Masakazu / Tomida, Shuta et al. | 2020
- 4791
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Findings of the Second Challenge to Predict Aqueous SolubilityLlinas, Antonio / Oprisiu, Ioana / Avdeef, Alex et al. | 2020
- 4804
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Lists of Chemical Warfare Agents and Precursors from International Nonproliferation Frameworks: Structural Annotation and Chemical Fingerprint AnalysisCostanzi, Stefano / Slavick, Charlotte K. / Hutcheson, Brent O. et al. | 2020
- 4817
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Unraveling the Electric Field-Induced Second Harmonic Generation Responses of Stilbazolium Ion Pairs Complexes in Solution Using a Multiscale Simulation MethodRamos, Tárcius N. / Canuto, Sylvio / Champagne, Benoît et al. | 2020
- 4827
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Investigation on the Mechanisms of Synchronous Interaction of K3Cit with Melamine and Uric Acid That Avoids the Formation of Large ClustersChattaraj, Krishna Gopal / Paul, Sandip et al. | 2020
- 4845
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A Genetic Algorithmic Approach to Determine the Structure of Li–Al Layered Double HydroxidesRoberts, Josiah / Song, Yang / Crocker, Mark et al. | 2020
- 4856
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Non-Covalent π‑Stacking Interactions between Asphaltene and Porphyrin in BitumenMousavi, Masoumeh / Fini, Elham H. et al. | 2020
- 4867
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Molecular Interaction Mechanism of a 14-3‑3 Protein with a Phosphorylated Peptide Elucidated by Enhanced Conformational SamplingHigo, Junichi / Kawabata, Takeshi / Kusaka, Ayumi et al. | 2020
- 4881
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Assessment of the Fragment Docking Program SEEDGoossens, Kenneth / Wroblowski, Berthold / Langini, Cassiano et al. | 2020
- 4894
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PRosettaC: Rosetta Based Modeling of PROTAC Mediated Ternary ComplexesZaidman, Daniel / Prilusky, Jaime / London, Nir et al. | 2020
- 4904
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Self-Learning Molecular Design for High Lithium-Ion Conductive Ionic Liquids using Maze GameKikkawa, Nobuaki / Kajita, Seiji / Takechi, Kensuke et al. | 2020
- 4912
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Comparison and Evaluation of Force Fields for Intrinsically Disordered ProteinsRahman, Mueed Ur / Rehman, Ashfaq Ur / Liu, Hao et al. | 2020
- 4924
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Atlasing of Assembly Landscapes using Distance Geometry and Graph RigidityPrabhu, Rahul / Sitharam, Meera / Ozkan, Aysegul et al. | 2020
- 4958
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Density Functional Study of Methane Activation by Frustrated Lewis Pairs with Group 13 Trihalides and Group 15 Pentahalides and a Machine Learning Analysis of Their Barrier HeightsMigliaro, Ignacio / Cundari, Thomas R. et al. | 2020
- 4967
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Ensemble-Based Thermodynamics of the Fuzzy Binding between Intrinsically Disordered Proteins and Small-Molecule LigandsChong, Bin / Yang, Yingguang / Zhou, Chenguang et al. | 2020
- 4975
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Dissecting the Molecular Mechanism of Colistin Resistance in mcr-1 BacteriaLi, Jianguo / Beuerman, Roger / Verma, Chandra S. et al. | 2020
- 4985
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Residue-Orientation-Dependent Dynamics and Selectivity of Active Pocket in Microbe Class I Terpene CyclasesZhuang, Jingyuan / Zhang, Fan / Zhou, Jingwei et al. | 2020
- 4995
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Molecular Dynamics Simulation of the Conformational Preferences of Pseudouridine Derivatives: Improving the Distribution in the Glycosidic Torsion SpaceDutta, Nivedita / Sarzynska, Joanna / Lahiri, Ansuman et al. | 2020
- 5003
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Small Molecule Modulation of Intrinsically Disordered Proteins Using Molecular Dynamics SimulationsHerrera-Nieto, Pablo / Pérez, Adrià / De Fabritiis, Gianni et al. | 2020
- 5011
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New Insights into the Effect of Residue Mutations on the Rotavirus VP1 Function Using Molecular Dynamic SimulationsAbid, Nabil / Pietrucci, Daniele / Salemi, Marco et al. | 2020
- 5026
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Dissecting the Structural Plasticity and Dynamics of Cytochrome P450 2B4 by Molecular Dynamics SimulationsLi, Junhao / Zhou, Yang / Tang, Yun et al. | 2020
- 5036
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Computational and Experimental Characterization of NF023, A Candidate Anticancer Compound Inhibiting cIAP2/TRAF2 AssemblyCossu, Federica / Sorrentino, Luca / Fagnani, Elisa et al. | 2020
- 5045
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Thermodynamics and Kinetics of Ion Permeation in Wild-Type and Mutated Open Active Conformation of the Human α7 Nicotinic ReceptorCottone, Grazia / Chiodo, Letizia / Maragliano, Luca et al. | 2020
- 5057
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Mechanism of Dynamic Binding of Replication Protein A to ssDNAMondal, Anupam / Bhattacherjee, Arnab et al. | 2020
- 5070
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Automatic Determination of the Sequential Order of Dynamic Data and Its Application to Vibrational SpectroscopyMiyata, Daisuke / Nakabayashi, Takakazu / Morita, Shin-ichi et al. | 2020
- 5080
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Impact of Early Pandemic Stage Mutations on Molecular Dynamics of SARS-CoV‑2 MproSheik Amamuddy, Olivier / Verkhivker, Gennady M. / Tastan Bishop, Özlem et al. | 2020
- 5103
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Ligand Pose Predictions for Human G Protein-Coupled Receptors: Insights from the Amber-Based Hybrid Molecular Mechanics/Coarse-Grained ApproachSchneider, Jakob / Korshunova, Ksenia / Si Chaib, Zeineb et al. | 2020
- 5117
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The Effects of p‑Azidophenylalanine Incorporation on Protein Structure and StabilityWilkerson, Joshua W. / Smith, Addison K. / Wilding, Kristen M. et al. | 2020
- 5126
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Molcontroller: A VMD Graphical User Interface Featuring Molecule ManipulationWu, ChenChen / Liu, Shengtang / Zhang, Shitong et al. | 2020
- 5132
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Prediction of Catch-Slip Bond Transition of Kindlin2/β3 Integrin via Steered Molecular Dynamics SimulationZhang, Yan / Lin, Zhanyi / Fang, Ying et al. | 2020
- 5142
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Differential Stability of Aurein 1.2 Pores in Model Membranes of Two Probiotic StrainsBalatti, Galo E. / Domene, Carmen / Martini, M. Florencia et al. | 2020
- 5153
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Insights into the Loop at the E‑Selectin Binding Site: From Open to Close ConformationWang, Xiaocong / Bie, Lihua / Fei, Junwen et al. | 2020
- 5162
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Quantum Chemical and Molecular Dynamics Studies of MUC1 Calix[4,8]arene Scaffold Based Anticancer Vaccine CandidatesSpadaro, Angelo / Basile, Livia / Pappalardo, Matteo et al. | 2020
- 5172
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In Silico Classifiers for the Assessment of Drug ProarrhythmicityLlopis-Lorente, Jordi / Gomis-Tena, Julio / Cano, Jordi et al. | 2020
- 5188
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An ABSINTH-Based Protocol for Predicting Binding Affinities between Proteins and Small MoleculesMarchand, Jean-Rémy / Knehans, Tim / Caflisch, Amedeo et al. | 2020
- 5203
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Molecular Dynamics Study on the Binding of an Anticancer DNA G‑Quadruplex Stabilizer, CX-5461, to Human Telomeric, c‑KIT1, and c‑Myc G-Quadruplexes and a DNA DuplexSullivan, Holli-Joi / Chen, Brian / Wu, Chun et al. | 2020
- 5225
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Exploring Cocrystallized Aromatic Cage Binders to Target Histone Methylation Reader ProteinsLi, Jianyu / Moumbock, Aurélien F. A. / Günther, Stefan et al. | 2020
- 5234
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Improved Accuracy for Modeling PROTAC-Mediated Ternary Complex Formation and Targeted Protein Degradation via New In Silico MethodologiesDrummond, Michael L. / Henry, Andrew / Li, Huifang et al. | 2020
- 5255
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Protein Surface Printer for Exploring Protein DomainsLi, Yang / Qiao, Baofu / Olvera de la Cruz, Monica et al. | 2020
- 5265
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Comprehensive Structural and Thermodynamic Analysis of Prefibrillar WT α‑Synuclein and Its G51D, E46K, and A53T Mutants by a Combination of Small-Angle X‑ray Scattering and Variational Bayesian WeightingMoretti, Paolo / Mariani, Paolo / Ortore, Maria Grazia et al. | 2020
- 5282
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Correction to Prediction and Experimental Confirmation of Novel Peripheral Cannabinoid‑1 Receptor AntagonistsEl-Atawneh, Shayma / Hirsch, Shira / Hadar, Rivka et al. | 2020