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Building Block-Based Binding Predictions for DNA-Encoded Libraries.
Zhang C, Pitman M, Dixit A, Leelananda S, Palacci H, Lawler M, Belyanskaya S, Grady L, Franklin J, Tilmans N, Mobley DL. Zhang C, et al. J Chem Inf Model. 2023 Aug 28;63(16):5120-5132. doi: 10.1021/acs.jcim.3c00588. Epub 2023 Aug 14. J Chem Inf Model. 2023. PMID: 37578123 Free PMC article.
Building Block-Centric Approach to DNA-Encoded Library Design.
Fitzgerald PR, Dixit A, Zhang C, Mobley DL, Paegel BM. Fitzgerald PR, et al. J Chem Inf Model. 2024 Jun 24;64(12):4661-4672. doi: 10.1021/acs.jcim.4c00232. Epub 2024 Jun 11. J Chem Inf Model. 2024. PMID: 38860710 Free PMC article.
Machine-learned molecular mechanics force fields from large-scale quantum chemical data.
Takaba K, Friedman AJ, Cavender CE, Behara PK, Pulido I, Henry MM, MacDermott-Opeskin H, Iacovella CR, Nagle AM, Payne AM, Shirts MR, Mobley DL, Chodera JD, Wang Y. Takaba K, et al. Chem Sci. 2024 Jun 26;15(32):12861-12878. doi: 10.1039/d4sc00690a. eCollection 2024 Aug 14. Chem Sci. 2024. PMID: 39148808 Free PMC article.
PopShift: A thermodynamically sound approach to estimate binding free energies by accounting for ligand-induced population shifts from a ligand-free MSM.
Smith LG, Novak B, Osato M, Mobley DL, Bowman GR. Smith LG, et al. bioRxiv [Preprint]. 2023 Aug 8:2023.07.14.549110. doi: 10.1101/2023.07.14.549110. bioRxiv. 2023. Update in: J Chem Theory Comput. 2024 Feb 13;20(3):1036-1050. doi: 10.1021/acs.jctc.3c00870 PMID: 37503302 Free PMC article. Updated. Preprint.
11 results