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Publication search results
found 609 matches
- 2022
- Hisham Abdel-Aty, Ian R. Gould:
Large-Scale Distributed Training of Transformers for Chemical Fingerprinting. J. Chem. Inf. Model. 62(20): 4852-4862 (2022) - Abdelazim M. A. Abdelgawwad, Antonio Monari, Iñaki Tuñón, Antonio Francés-Monerris:
Spatial and Temporal Resolution of the Oxygen-Independent Photoinduced DNA Interstrand Cross-Linking by a Nitroimidazole Derivative. J. Chem. Inf. Model. 62(13): 3239-3252 (2022) - Yuriy A. Abramov, Guangxu Sun, Qun Zeng:
Emerging Landscape of Computational Modeling in Pharmaceutical Development. J. Chem. Inf. Model. 62(5): 1160-1171 (2022) - Rishal Aggarwal, Akash Gupta, Vineeth R. Chelur, C. V. Jawahar, U. Deva Priyakumar:
DeepPocket: Ligand Binding Site Detection and Segmentation using 3D Convolutional Neural Networks. J. Chem. Inf. Model. 62(21): 5069-5079 (2022) - Nabeel Ahmad, Anamika Singh, Akshita Gupta, Pradeep Pant, Tej P. Singh, Sujata Sharma, Pradeep Sharma:
Discovery of the Lead Molecules Targeting the First Step of the Histidine Biosynthesis Pathway of Acinetobacter baumannii. J. Chem. Inf. Model. 62(7): 1744-1759 (2022) - Farideh Badichi Akher, Abdolkarim Farrokhzadeh, Neil Ravenscroft, Michelle M. Kuttel:
Deciphering the Mechanism of Binding Selectivity of Chlorofluoroacetamide-Based Covalent Inhibitors toward L858R/T790M Resistance Mutation. J. Chem. Inf. Model. 62(4): 997-1013 (2022) - Tagir Akhmetshin, Arkadii I. Lin, Daniyar Mazitov, Yuliana Zabolotna, Evgenii Ziaikin, Timur I. Madzhidov, Alexandre Varnek:
HyFactor: A Novel Open-Source, Graph-Based Architecture for Chemical Structure Generation. J. Chem. Inf. Model. 62(15): 3524-3534 (2022) - Ebru Akkus, Omer Tayfuroglu, Muslum Yildiz, Abdulkadir Kocak:
Accurate Binding Free Energy Method from End-State MD Simulations. J. Chem. Inf. Model. 62(17): 4095-4106 (2022) - Matteo Aldeghi, David E. Graff, Nathan C. Frey, Joseph A. Morrone, Edward O. Pyzer-Knapp, Kirk E. Jordan, Connor W. Coley:
Roughness of Molecular Property Landscapes and Its Impact on Modellability. J. Chem. Inf. Model. 62(19): 4660-4671 (2022) - Abdulmohsen A. Alsaui, Yousef A. Alghofaili, Mohammed Alghadeer, Fahhad H. Alharbi:
Resampling Techniques for Materials Informatics: Limitations in Crystal Point Groups Classification. J. Chem. Inf. Model. 62(15): 3514-3523 (2022) - Kosala Amarasinghe, Leonardo De Maria, Christian Tyrchan, Leif A. Eriksson, Jens Sadowski, Dusan Petrovic:
Virtual Screening Expands the Non-Natural Amino Acid Palette for Peptide Optimization. J. Chem. Inf. Model. 62(12): 2999-3007 (2022) - Jakob L. Andersen, Rolf Fagerberg, Christoph Flamm, Walter Fontana, Juraj Kolcák, Christophe V. F. P. Laurent, Daniel Merkle, Nikolai Nøjgaard:
Representing Catalytic Mechanisms with Rule Composition. J. Chem. Inf. Model. 62(22): 5513-5524 (2022) - Kelly Anderson, Sarah Arradondo, K. Aurelia Ball, Chrystal D. Bruce, Maria A. Gomez, Kedan He, Heidi Hendrickson, Lindsey Madison, Ashley Ringer McDonald, Maria C. Nagan, Caitlin E. Scott, Patricia Soto, Aimée Tomlinson, Mychel Varner, Carol A. Parish:
The Impacts of the Molecular Education and Research Consortium in Undergraduate Computational Chemistry on the Careers of Women in Computational Chemistry. J. Chem. Inf. Model. 62(24): 6316-6322 (2022) - Luca Andrade, Aline Albuquerque, Andrielly Santos-Costa, Disraeli Vasconcelos, Wilson Savino, Geraldo Rodrigues Sartori, João Herminio Martins Da Silva:
Investigation of Unprecedented Sites and Proposition of New Ligands for Programmed Cell Death Protein I through Molecular Dynamics with Probes and Virtual Screening. J. Chem. Inf. Model. 62(5): 1236-1248 (2022) - Jorge L. Castro Angamarca, Raúl Manzanilla Morillo, Thibault Terencio:
Delta Chem: A New Geometric Approach of Porosity for Symmetric Porous Materials. J. Chem. Inf. Model. 62(4): 841-853 (2022) - Natália Aniceto, Vasco D. B. Bonifácio, Rita C. Guedes, Nuno Martinho:
Exploring the Chemical Space of Urease Inhibitors to Extract Meaningful Trends and Drivers of Activity. J. Chem. Inf. Model. 62(15): 3535-3550 (2022) - Evan R. Antoniuk, Peggy Li, Bhavya Kailkhura, Anna M. Hiszpanski:
Representing Polymers as Periodic Graphs with Learned Descriptors for Accurate Polymer Property Predictions. J. Chem. Inf. Model. 62(22): 5435-5445 (2022) - Sara Romeo Atance, Juan Viguera Diez, Ola Engkvist, Simon Olsson, Rocío Mercado:
De Novo Drug Design Using Reinforcement Learning with Graph-Based Deep Generative Models. J. Chem. Inf. Model. 62(20): 4863-4872 (2022) - Solmaz Azimi, Sheenam Khuttan, Joe Z. Wu, Rajat Kumar Pal, Emilio Gallicchio:
Relative Binding Free Energy Calculations for Ligands with Diverse Scaffolds with the Alchemical Transfer Method. J. Chem. Inf. Model. 62(2): 309-323 (2022) - Marko Babic, Patrizia Jankovic, Silvia Marchesan, Goran Mausa, Daniela Kalafatovic:
Esterase Sequence Composition Patterns for the Identification of Catalytic Triad Microenvironment Motifs. J. Chem. Inf. Model. 62(24): 6398-6410 (2022) - Kristoffer T. Bæk, Kasper P. Kepp:
Assessment of AlphaFold2 for Human Proteins via Residue Solvent Exposure. J. Chem. Inf. Model. 62(14): 3391-3400 (2022) - Viraj Bagal, Rishal Aggarwal, P. K. Vinod, U. Deva Priyakumar:
MolGPT: Molecular Generation Using a Transformer-Decoder Model. J. Chem. Inf. Model. 62(9): 2064-2076 (2022) - Nicole Balasco, Antonella Paladino, Giuseppe Graziano, Marco D'Abramo, Luigi Vitagliano:
Atomic-Level View of the Functional Transition in Vertebrate Hemoglobins: The Case of Antarctic Fish Hbs. J. Chem. Inf. Model. 62(16): 3874-3884 (2022) - Pierre Baldi:
Call for a Public Open Database of All Chemical Reactions. J. Chem. Inf. Model. 62(9): 2011-2014 (2022) - António M. Baptista, Lucie da Rocha, Sara R. R. Campos:
FixBox: A General Algorithm to Fix Molecular Systems in Periodic Boxes. J. Chem. Inf. Model. 62(18): 4435-4447 (2022) - Alessio Bartocci, Gilberto Pereira, Marco Cecchini, Elise Dumont:
Capturing the Recognition Dynamics of para-Sulfonato-calix[4]arenes by Cytochrome c: Toward a Quantitative Free Energy Assessment. J. Chem. Inf. Model. 62(24): 6739-6748 (2022) - Abdul Basit, Ajeet Kumar Yadav, Pradipta Bandyopadhyay:
Calcium Ion Binding to the Mutants of Calmodulin: A Structure-Based Computational Predictive Model of Binding Affinity Using a Charge Scaling Approach in Molecular Dynamics Simulation. J. Chem. Inf. Model. 62(11): 2821-2834 (2022) - Swati Baskiyar, Chang Ren, Kabre L. Heck, Audrey M. Hall, Muhammad Gulfam, Sadaira Packer, Cheryl D. Seals, Angela I. Calderón:
Bioactive Natural Products Identification Using Automation of Molecular Networking Software. J. Chem. Inf. Model. 62(24): 6378-6385 (2022) - Javier L. Baylon, Oleg Ursu, Anja Muzdalo, Anne Mai Wassermann, Gregory L. Adams, Martin Spale, Petr Mejzlík, Anna Gromek, Viktor Pisarenko, Dzianis Hancharyk, Esteban Jenkins, David Bednar, Charlie Chang, Kamila Clarova, Meir Glick, Danny A. Bitton:
PepSeA: Peptide Sequence Alignment and Visualization Tools to Enable Lead Optimization. J. Chem. Inf. Model. 62(5): 1259-1267 (2022) - Maximilian Beckers, Nikolas Fechner, Nikolaus Stiefl:
25 Years of Small-Molecule Optimization at Novartis: A Retrospective Analysis of Chemical Series Evolution. J. Chem. Inf. Model. 62(23): 6002-6021 (2022)
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