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Epilogue to the Gerald Maggiora Festschrift: a tribute to an exemplary mentor, colleague, collaborator, and innovator.
Shanmugasundaram V, Bajorath J, Christoffersen RE, Petke JD, Howe WJ, Johnson MA, Agrafiotis DK, Lee P, Kuhn LA, Goodwin JT, Holloway MK, Doman TN, Walters WP, Schreyer S, Medina-Franco JL, Martinez-Mayorga K, Restifo LL. Shanmugasundaram V, et al. Among authors: walters wp. J Comput Aided Mol Des. 2022 Sep;36(9):623-638. doi: 10.1007/s10822-022-00473-2. Epub 2022 Sep 17. J Comput Aided Mol Des. 2022. PMID: 36114380
The Future Is Now: Artificial Intelligence in Drug Discovery.
Bajorath J, Kearnes S, Walters WP, Georg GI, Wang S. Bajorath J, et al. Among authors: walters wp. J Med Chem. 2019 Jun 13;62(11):5249. doi: 10.1021/acs.jmedchem.9b00805. Epub 2019 May 23. J Med Chem. 2019. PMID: 31120741 No abstract available.
D3R Grand Challenge 3: blind prediction of protein-ligand poses and affinity rankings.
Gaieb Z, Parks CD, Chiu M, Yang H, Shao C, Walters WP, Lambert MH, Nevins N, Bembenek SD, Ameriks MK, Mirzadegan T, Burley SK, Amaro RE, Gilson MK. Gaieb Z, et al. Among authors: walters wp. J Comput Aided Mol Des. 2019 Jan;33(1):1-18. doi: 10.1007/s10822-018-0180-4. Epub 2019 Jan 10. J Comput Aided Mol Des. 2019. PMID: 30632055 Free PMC article.
Artificial Intelligence in Drug Discovery: Into the Great Wide Open.
Bajorath J, Kearnes S, Walters WP, Meanwell NA, Georg GI, Wang S. Bajorath J, et al. Among authors: walters wp. J Med Chem. 2020 Aug 27;63(16):8651-8652. doi: 10.1021/acs.jmedchem.0c01077. Epub 2020 Jul 8. J Med Chem. 2020. PMID: 32639156 No abstract available.
Filtering databases and chemical libraries.
Charifson PS, Walters WP. Charifson PS, et al. Among authors: walters wp. J Comput Aided Mol Des. 2002 May-Jun;16(5-6):311-23. doi: 10.1023/a:1020829519597. J Comput Aided Mol Des. 2002. PMID: 12489681 No abstract available.
D3R grand challenge 2015: Evaluation of protein-ligand pose and affinity predictions.
Gathiaka S, Liu S, Chiu M, Yang H, Stuckey JA, Kang YN, Delproposto J, Kubish G, Dunbar JB Jr, Carlson HA, Burley SK, Walters WP, Amaro RE, Feher VA, Gilson MK. Gathiaka S, et al. Among authors: walters wp. J Comput Aided Mol Des. 2016 Sep;30(9):651-668. doi: 10.1007/s10822-016-9946-8. Epub 2016 Sep 30. J Comput Aided Mol Des. 2016. PMID: 27696240 Free PMC article.
D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
Parks CD, Gaieb Z, Chiu M, Yang H, Shao C, Walters WP, Jansen JM, McGaughey G, Lewis RA, Bembenek SD, Ameriks MK, Mirzadegan T, Burley SK, Amaro RE, Gilson MK. Parks CD, et al. Among authors: walters wp. J Comput Aided Mol Des. 2020 Feb;34(2):99-119. doi: 10.1007/s10822-020-00289-y. Epub 2020 Jan 23. J Comput Aided Mol Des. 2020. PMID: 31974851 Free PMC article.
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