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Lessons learned during the journey of data: from experiment to model for predicting kinase affinity, selectivity, polypharmacology, and resistance.
López-Ríos de Castro R, Rodríguez-Guerra J, Schaller D, Kimber TB, Taylor C, White JB, Backenköhler M, Payne A, Kaminow B, Pulido I, Singh S, Kramer PL, Pérez-Hernández G, Volkamer A, Chodera JD. López-Ríos de Castro R, et al. Among authors: singh s. bioRxiv [Preprint]. 2024 Sep 10:2024.09.10.612176. doi: 10.1101/2024.09.10.612176. bioRxiv. 2024. PMID: 39314436 Free PMC article. Preprint.
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials.
Eastman P, Galvelis R, Peláez RP, Abreu CRA, Farr SE, Gallicchio E, Gorenko A, Henry MM, Hu F, Huang J, Krämer A, Michel J, Mitchell JA, Pande VS, Rodrigues JP, Rodriguez-Guerra J, Simmonett AC, Singh S, Swails J, Turner P, Wang Y, Zhang I, Chodera JD, De Fabritiis G, Markland TE. Eastman P, et al. Among authors: singh s. J Phys Chem B. 2024 Jan 11;128(1):109-116. doi: 10.1021/acs.jpcb.3c06662. Epub 2023 Dec 28. J Phys Chem B. 2024. PMID: 38154096 Free PMC article.
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials.
Eastman P, Galvelis R, Peláez RP, Abreu CRA, Farr SE, Gallicchio E, Gorenko A, Henry MM, Hu F, Huang J, Krämer A, Michel J, Mitchell JA, Pande VS, Rodrigues JP, Rodriguez-Guerra J, Simmonett AC, Singh S, Swails J, Turner P, Wang Y, Zhang I, Chodera JD, Fabritiis G, Markland TE. Eastman P, et al. Among authors: singh s. ArXiv [Preprint]. 2023 Nov 29:arXiv:2310.03121v2. ArXiv. 2023. Update in: J Phys Chem B. 2024 Jan 11;128(1):109-116. doi: 10.1021/acs.jpcb.3c06662 PMID: 37986730 Free PMC article. Updated. Preprint.
Bone-Induced Her2 Promotes Secondary Metastasis in HR+/Her2- Breast Cancer.
Alam R, Reva A, Edwards DG, Lege BM, Munoz-Arcos LS, Reduzzi C, Singh S, Hao X, Wu YH, Tian Z, Natalee LM, Damle G, Demircioglu D, Wang Y, Wu L, Molteni E, Hasson D, Lim B, Gugala Z, Chipuk JE, Lang JE, Sparano JA, Cheng C, Cristofanilli M, Xiao H, Zhang XH, Bado IL. Alam R, et al. Among authors: singh s. Cancer Discov. 2025 Jan 21. doi: 10.1158/2159-8290.CD-23-0543. Online ahead of print. Cancer Discov. 2025. PMID: 39835789
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