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Publication search results
found 552 matches
- 2021
- Francisco Adasme-Carreño, Julio Caballero, Joel Ireta:
PSIQUE: Protein Secondary Structure Identification on the Basis of Quaternions and Electronic Structure Calculations. J. Chem. Inf. Model. 61(4): 1789-1800 (2021) - Leena Aggarwal, Parbati Biswas:
Hydration Thermodynamics of the N-Terminal FAD Mutants of Amyloid-β. J. Chem. Inf. Model. 61(1): 298-310 (2021) - Leena Aggarwal, Parbati Biswas:
Hydration Thermodynamics of Familial Parkinson's Disease-Linked Mutants of α-Synuclein. J. Chem. Inf. Model. 61(4): 1850-1858 (2021) - Abhishek Aggarwal, Vinayak Vinayak, Saientan Bag, Chiranjib Bhattacharyya, Umesh V. Waghmare, Prabal K. Maiti:
Predicting the DNA Conductance Using a Deep Feedforward Neural Network Model. J. Chem. Inf. Model. 61(1): 106-114 (2021) - Sabahuddin Ahmad, Christoph Heinrich Strunk, Stephan Schott-Verdugo, Karl-Erich Jaeger, Filip Kovacic, Holger Gohlke:
Substrate Access Mechanism in a Novel Membrane-Bound Phospholipase A of Pseudomonas aeruginosa Concordant with Specificity and Regioselectivity. J. Chem. Inf. Model. 61(11): 5626-5643 (2021) - Raghad Al-Jarf, Alex G. C. de Sá, Douglas E. V. Pires, David B. Ascher:
pdCSM-cancer: Using Graph-Based Signatures to Identify Small Molecules with Anticancer Properties. J. Chem. Inf. Model. 61(7): 3314-3322 (2021) - Jacob Al-Saleem, Roger Granet, Srinivasan Ramakrishnan, Natalie A. Ciancetta, Catherine Saveson, Chris Gessner, Qiongqiong Zhou:
Knowledge Graph-Based Approaches to Drug Repurposing for COVID-19. J. Chem. Inf. Model. 61(8): 4058-4067 (2021) - Giulio Alberini, Fabio Benfenati, Luca Maragliano:
Structural Mechanism of ω-Currents in a Mutated Kv7.2 Voltage Sensor Domain from Molecular Dynamics Simulations. J. Chem. Inf. Model. 61(3): 1354-1367 (2021) - Cigdem Altintas, Omer Faruk Altundal, Seda Keskin, Ramazan Yildirim:
Machine Learning Meets with Metal Organic Frameworks for Gas Storage and Separation. J. Chem. Inf. Model. 61(5): 2131-2146 (2021) - Giorgio Amendola, Sandro Cosconati:
PyRMD: A New Fully Automated AI-Powered Ligand-Based Virtual Screening Tool. J. Chem. Inf. Model. 61(8): 3835-3845 (2021) - Giorgio Amendola, Roberta Ettari, Santo Previti, Carla Di Chio, Anna Messere, Salvatore Di Maro, Stefan J. Hammerschmidt, Collin Zimmer, Robert A. Zimmermann, Tanja Schirmeister, Maria Zappalà, Sandro Cosconati:
Lead Discovery of SARS-CoV-2 Main Protease Inhibitors through Covalent Docking-Based Virtual Screening. J. Chem. Inf. Model. 61(4): 2062-2073 (2021) - Grigorii V. Andrianov, Wern Juin Gabriel Ong, Ilya Serebriiskii, John Karanicolas:
Efficient Hit-to-Lead Searching of Kinase Inhibitor Chemical Space via Computational Fragment Merging. J. Chem. Inf. Model. 61(12): 5967-5987 (2021) - Oxana Andriuc, Martin Siron, Joseph H. Montoya, Matthew K. Horton, Kristin A. Persson:
Automated Adsorption Workflow for Semiconductor Surfaces and the Application to Zinc Telluride. J. Chem. Inf. Model. 61(8): 3908-3916 (2021) - Aurelio Antelo-Collado, Ramón Carrasco-Velar, Nicolás García-Pedrajas, Gonzalo Cerruela García:
Effective Feature Selection Method for Class-Imbalance Datasets Applied to Chemical Toxicity Prediction. J. Chem. Inf. Model. 61(1): 76-94 (2021) - Hanne S. Antila, Tiago M. Ferreira, Samuli Ollila, Markus Miettinen:
Using Open Data to Rapidly Benchmark Biomolecular Simulations: Phospholipid Conformational Dynamics. J. Chem. Inf. Model. 61(2): 938-949 (2021) - Pablo R. Arantes, Marcelo Depólo Polêto, Conrado Pedebos, Rodrigo Ligabue-Braun:
Making it Rain: Cloud-Based Molecular Simulations for Everyone. J. Chem. Inf. Model. 61(10): 4852-4856 (2021) - Pietro G. A. Aronica, Lauren M. Reid, Nirali Desai, Jianguo Li, Stephen J. Fox, Shilpa Yadahalli, Jonathan W. Essex, Chandra S. Verma:
Computational Methods and Tools in Antimicrobial Peptide Research. J. Chem. Inf. Model. 61(7): 3172-3196 (2021) - Mohsen Asadbegi, Amir Shamloo:
Evaluating the Multifunctionality of a New Modulator of Zinc-Induced Aβ Aggregation Using a Novel Computational Approach. J. Chem. Inf. Model. 61(3): 1383-1401 (2021) - Tahereh G. Avval, Behnam Moeini, Victoria Carver, Neal Fairley, Emily F. Smith, Jonas Baltrusaitis, Vincent Fernandez, Bonnie J. Tyler, Neal Gallagher, Matthew R. Linford:
The Often-Overlooked Power of Summary Statistics in Exploratory Data Analysis: Comparison of Pattern Recognition Entropy (PRE) to Other Summary Statistics and Introduction of Divided Spectrum-PRE (DS-PRE). J. Chem. Inf. Model. 61(9): 4173-4189 (2021) - Mahendra Awale, Jérôme Hert, Laura Guasch, Sereina Riniker, Christian Kramer:
The Playbooks of Medicinal Chemistry Design Moves. J. Chem. Inf. Model. 61(2): 729-742 (2021) - Ernest Awoonor-Williams, Christopher N. Rowley:
Modeling the Binding and Conformational Energetics of a Targeted Covalent Inhibitor to Bruton's Tyrosine Kinase. J. Chem. Inf. Model. 61(10): 5234-5242 (2021) - Luis Cesar de Azevedo, Gabriel A. Pinheiro, Marcos G. Quiles, Juarez L. F. Da Silva, Ronaldo C. Prati:
Systematic Investigation of Error Distribution in Machine Learning Algorithms Applied to the Quantum-Chemistry QM9 Data Set Using the Bias and Variance Decomposition. J. Chem. Inf. Model. 61(9): 4210-4223 (2021) - Malkeet Singh Bahia, Netaly Khazanov, Qingxian Zhou, Zhengrong Yang, Chi Wang, Jeong S. Hong, Andras Rab, Eric Sorscher, Christel Brouillette, John F. Hunt, Hanoch Senderowitz:
Stability Prediction for Mutations in the Cytosolic Domains of Cystic Fibrosis Transmembrane Conductance Regulator. J. Chem. Inf. Model. 61(4): 1762-1777 (2021) - Jiaru Bai, Rory Geeson, Feroz Farazi, Sebastian Mosbach, Jethro Akroyd, Eric J. Bringley, Markus Kraft:
Automated Calibration of a Poly(oxymethylene) Dimethyl Ether Oxidation Mechanism Using the Knowledge Graph Technology. J. Chem. Inf. Model. 61(4): 1701-1717 (2021) - Nan Bai, Sven A. Miller, Grigorii V. Andrianov, Max Yates, Palani Kirubakaran, John Karanicolas:
Rationalizing PROTAC-Mediated Ternary Complex Formation Using Rosetta. J. Chem. Inf. Model. 61(3): 1368-1382 (2021) - Nicole Balasco, Josephine Alba, Marco D'Abramo, Luigi Vitagliano:
Quaternary Structure Transitions of Human Hemoglobin: An Atomic-Level View of the Functional Intermediate States. J. Chem. Inf. Model. 61(8): 3988-3999 (2021) - Gábor Dániel Balogh, Tamás Gyöngyösi, István Timári, Mihály Herczeg, Anikó Borbás, S. Kashif Sadiq, Krisztina Fehér, Katalin E. Kövér:
Conformational Analysis of Heparin-Analogue Pentasaccharides by Nuclear Magnetic Resonance Spectroscopy and Molecular Dynamics Simulations. J. Chem. Inf. Model. 61(6): 2926-2936 (2021) - Souvik Banerjee, Shalini Yadav, Sourav Banerjee, Sayo O. Fakayode, Jyothi Parvathareddy, Walter Reichard, Surekha Surendranathan, Foyez Mahmud, Ryan Whatcott, Joshua Thammathong, Bernd Meibohm, Duane D. Miller, Colleen B. Jonsson, Kshatresh Dutta Dubey:
Drug Repurposing to Identify Nilotinib as a Potential SARS-CoV-2 Main Protease Inhibitor: Insights from a Computational and In Vitro Study. J. Chem. Inf. Model. 61(11): 5469-5483 (2021) - Harsh Bansia, Pranjal Mahanta, Neela H. Yennawar, Suryanarayanarao Ramakumar:
Small Glycols Discover Cryptic Pockets on Proteins for Fragment-Based Approaches. J. Chem. Inf. Model. 61(3): 1322-1333 (2021) - Jingxiao Bao, Xiao He, John Z. H. Zhang:
DeepBSP - a Machine Learning Method for Accurate Prediction of Protein-Ligand Docking Structures. J. Chem. Inf. Model. 61(5): 2231-2240 (2021)
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