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Impact of binding site waters on inhibitor design: contemplating a novel inverse binding mode of indirubin derivatives in DYRK kinases.

, , , and . J. Cheminformatics, 6 (S-1): 6 (2014)

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Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments., , , , and . J. Comput. Aided Mol. Des., 27 (3): 221-234 (2013)Erratum to: Close intramolecular sulfur-oxygen contacts: modified force field parameters for improved conformation generation., , and . J. Comput. Aided Mol. Des., 27 (3): 293 (2013)Improved Docking of Polypeptides with Glide., , , and . J. Chem. Inf. Model., 53 (7): 1689-1699 (2013)Selecting an Optimal Number of Binding Site Waters To Improve Virtual Screening Enrichments Against the Adenosine A2A Receptor., , , , and . J. Chem. Inf. Model., 54 (6): 1737-1746 (2014)Fully integrated FPGA molecular dynamics simulations., , , , , , , , , and 2 other author(s). SC, page 67:1-67:31. ACM, (2019)Optimized Mappings for Symmetric Range-Limited Molecular Force Calculations on FPGAs., , , , , , , and . FPL, page 101-108. IEEE, (2022)Performance and Analysis of the Alchemical Transfer Method for Binding-Free-Energy Predictions of Diverse Ligands., , , , , , and . J. Chem. Inf. Model., 64 (1): 250-264 (January 2024)Novel Procedure for Modeling Ligand/Receptor Induced Fit Effects, , , , and . Journal of Medicinal Chemistry, 49 (2): 534-553 (2006)PMID: 16420040.A Computational Approach to Enzyme Design: Predicting ω-Aminotransferase Catalytic Activity Using Docking and MM-GBSA Scoring., , , , , , , and . J. Chem. Inf. Model., 54 (8): 2334-2346 (2014)In search of novel ligands using a structure-based approach: a case study on the adenosine A2A receptor., , , , , , and . J. Comput. Aided Mol. Des., 30 (10): 863-874 (2016)