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Barreto Gomes, Diego E., Galentino, Katia, Sisquellas, Marion, Monari, Luca, Bouysset, Cédric, Cecchini, Marco (2023) ChemFlow─From 2D Chemical Libraries to Protein–Ligand Binding Free Energies. Journal of Chemical Information and Modeling, 63 (2) 407-411 doi:10.1021/acs.jcim.2c00919

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Reference TypeJournal (article/letter/editorial)
TitleChemFlow─From 2D Chemical Libraries to Protein–Ligand Binding Free Energies
JournalJournal of Chemical Information and Modeling
AuthorsBarreto Gomes, Diego E.Author
Galentino, KatiaAuthor
Sisquellas, MarionAuthor
Monari, LucaAuthor
Bouysset, CédricAuthor
Cecchini, MarcoAuthor
Year2023 (January 23)Volume63
Issue2
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/acs.jcim.2c00919Search in ResearchGate
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Mindat Ref. ID15679542Long-form Identifiermindat:1:5:15679542:7
GUID0
Full ReferenceBarreto Gomes, Diego E., Galentino, Katia, Sisquellas, Marion, Monari, Luca, Bouysset, Cédric, Cecchini, Marco (2023) ChemFlow─From 2D Chemical Libraries to Protein–Ligand Binding Free Energies. Journal of Chemical Information and Modeling, 63 (2) 407-411 doi:10.1021/acs.jcim.2c00919
Plain TextBarreto Gomes, Diego E., Galentino, Katia, Sisquellas, Marion, Monari, Luca, Bouysset, Cédric, Cecchini, Marco (2023) ChemFlow─From 2D Chemical Libraries to Protein–Ligand Binding Free Energies. Journal of Chemical Information and Modeling, 63 (2) 407-411 doi:10.1021/acs.jcim.2c00919
In(2023, January) Journal of Chemical Information and Modeling Vol. 63 (2) American Chemical Society (ACS)

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Molani, Farzad, Webb, Simon, Cho, Art E. (2023) Combining QM/MM Calculations with Classical Mining Minima to Predict Protein–Ligand Binding Free Energy. Journal of Chemical Information and Modeling, 63 (9) 2728-2734 doi:10.1021/acs.jcim.2c01637
Moulick, Abhik Ghosh, Chakrabarti, Jaydeb (2023) Fluctuation-Dominated Ligand Binding in Molten Globule Protein. Journal of Chemical Information and Modeling, 63 (17) 5583-5591 doi:10.1021/acs.jcim.3c00642
Serra, Eleonora; Ghidini, Alessia; Aguti, Riccardo; Bernetti, Mattia; Decherchi, Sergio; Cavalli, Andrea (2025) Path-Based Nonequilibrium Binding Free Energy Estimation, from Protein–Ligand to RNA-Ligand Binding. Journal of Chemical Information and Modeling, 65 (12). doi:10.1021/acs.jcim.5c00452
Guterres, Hugo, Im, Wonpil (2023) CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes. Journal of Chemical Information and Modeling, 63 (15) 4772-4779 doi:10.1021/acs.jcim.3c00416
Tripathi, Shubhandra, Nair, Nisanth N. (2023) Temperature Accelerated Sliced Sampling to Probe Ligand Dissociation from Protein. Journal of Chemical Information and Modeling, 63 (16) 5182-5191 doi:10.1021/acs.jcim.3c00376
Molani, Farzad, Webb, Simon, Cho, Art E. (2024) Correction to “Combining QM/MM Calculations with Classical Mining Minima to Predict Protein–Ligand Binding Free Energy”. Journal of Chemical Information and Modeling, 64 (3) 1105 doi:10.1021/acs.jcim.3c02002
Liu, Ran, Liu, Xiang, Wu, Jie (2023) Persistent Path-Spectral (PPS) Based Machine Learning for Protein–Ligand Binding Affinity Prediction. Journal of Chemical Information and Modeling, 63 (3) 1066-1075 doi:10.1021/acs.jcim.2c01251
Vyboishchikov, Sergei F. (2023) Dense Neural Network for Calculating Solvation Free Energies from Electronegativity-Equalization Atomic Charges. Journal of Chemical Information and Modeling, 63 (20) 6283-6292 doi:10.1021/acs.jcim.3c00922
Ghahremanpour, Mohammad M., Saar, Anastasia, Tirado-Rives, Julian, Jorgensen, William L. (2023) Computation of Absolute Binding Free Energies for Noncovalent Inhibitors with SARS-CoV-2 Main Protease. Journal of Chemical Information and Modeling, 63 (16) 5309-5318 doi:10.1021/acs.jcim.3c00874
Wolf, Steffen (2023) Predicting Protein–Ligand Binding and Unbinding Kinetics with Biased MD Simulations and Coarse-Graining of Dynamics: Current State and Challenges. Journal of Chemical Information and Modeling, 63 (10) 2902-2910 doi:10.1021/acs.jcim.3c00151
Fu, Haohao, Chipot, Christophe, Shao, Xueguang, Cai, Wensheng (2023) Achieving Accurate Standard Protein–Protein Binding Free Energy Calculations through the Geometrical Route and Ergodic Sampling. Journal of Chemical Information and Modeling, 63 (8) 2512-2519 doi:10.1021/acs.jcim.3c00487
 
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