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Characterizing the ligand-binding affinity toward SARS-CoV-2 Mpro via physics- and knowledge-based approaches

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AAPPE: Protein–Ligand Binding Affinity Prediction Leveraging Amino Acid Pair Positional Encoding in Deep Learning

inferred← citeshttps://doi.org/10.1021/acsomega.5c07081openalex-snapshot

Identifying Potential BACE1 Inhibitors from the ChEMBL Database Using Machine Learning and Atomistic Simulation Approaches

inferred← citeshttps://doi.org/10.1039/d3sc04195fopenalex-snapshot

QMrebind: incorporating quantum mechanical force field reparameterization at the ligand binding site for improved drug-target kinetics through milestoning simulations

inferred← citeshttps://doi.org/10.1039/d4nj03475aopenalex-snapshot

Computational discovery of SARS-CoV-2 main protease inhibitors via a virtual screening, molecular docking, molecular dynamics and MM/PBSA calculation-driven approach

inferred← citeshttps://doi.org/10.1039/d4ra00692eopenalex-snapshot

Alchemical approach performance in calculating the ligand-binding free energy

inferred← citeshttps://doi.org/10.1039/d4ra02661fopenalex-snapshot

MedChemExpress compounds prevent neuraminidase N1 via physics- and knowledge-based methods

inferred← citeshttps://doi.org/10.1055/a-2654-6627openalex-snapshot

Nitidine Isolated from the Bark of Zanthoxylum myriacanthum and its Effects on NTERA-2 Cancer Stem Cells

inferred← citeshttps://doi.org/10.1080/07391102.2024.2321509openalex-snapshot

Natural compounds inhibit Monkeypox virus methyltransferase VP39 in silico studies

inferred← citeshttps://doi.org/10.1142/s2737416525500280openalex-snapshot

Selective Targeting of SARS-CoV-2 Mpro with Novel Ebsulfur-Based Compounds: A Computational Drug Discovery Approach Combining Molecular Dynamics and DFT Simulations

inferred← citeshttps://doi.org/10.1186/s12982-024-00364-xopenalex-snapshot

Key insights into recent advances and challenges in COVID-19 management

inferred← citeshttps://doi.org/10.2174/0109298673307315240730042209openalex-snapshot

Machine Learning Meets Physics-based Modeling: A Mass-spring System to Predict Protein-ligand Binding Affinity

inferred← citeshttps://doi.org/10.26437/ncdb4581openalex-snapshot

Supply Chain Risk Identification and Mitigation Practices on Firm Operational Performance: Knowledge Management Mediating

inferred← citeshttps://doi.org/10.3390/app15126544openalex-snapshot

In Silico Development of SARS-CoV-2 Non-Covalent Mpro Inhibitors: A Review

inferred← citeshttps://doi.org/10.3390/ph19081320openalex-snapshot

An Integrated Computational Workflow for Discovering Alkaloid-Derived Ligands of Cyclin-Dependent Kinase 2

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