Landrum GA - Search Results

1

Combining IC₅₀ or K_i Values from Different Sources Is a Source of Significant Noise.

Landrum GA, Riniker S. Landrum GA, et al. J Chem Inf Model. 2024 Mar 11;64(5):1560-1567. doi: 10.1021/acs.jcim.4c00049. Epub 2024 Feb 23. J Chem Inf Model. 2024. PMID: 38394344 Free PMC article.

2

SIMPD: an algorithm for generating simulated time splits for validating machine learning approaches.

Landrum GA, Beckers M, Lanini J, Schneider N, Stiefl N, Riniker S. Landrum GA, et al. J Cheminform. 2023 Dec 11;15(1):119. doi: 10.1186/s13321-023-00787-9. J Cheminform. 2023. PMID: 38082357 Free PMC article.

3

The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods.

Zdrazil B, Felix E, Hunter F, Manners EJ, Blackshaw J, Corbett S, de Veij M, Ioannidis H, Lopez DM, Mosquera JF, Magarinos MP, Bosc N, Arcila R, Kizilören T, Gaulton A, Bento AP, Adasme MF, Monecke P, Landrum GA, Leach AR. Zdrazil B, et al. Among authors: landrum ga. Nucleic Acids Res. 2024 Jan 5;52(D1):D1180-D1192. doi: 10.1093/nar/gkad1004. Nucleic Acids Res. 2024. PMID: 37933841 Free PMC article.

4

DASH: Dynamic Attention-Based Substructure Hierarchy for Partial Charge Assignment.

Lehner MT, Katzberger P, Maeder N, Schiebroek CCG, Teetz J, Landrum GA, Riniker S. Lehner MT, et al. Among authors: landrum ga. J Chem Inf Model. 2023 Oct 9;63(19):6014-6028. doi: 10.1021/acs.jcim.3c00800. Epub 2023 Sep 22. J Chem Inf Model. 2023. PMID: 37738206 Free PMC article.

5

Incorporating NOE-Derived Distances in Conformer Generation of Cyclic Peptides with Distance Geometry.

Wang S, Krummenacher K, Landrum GA, Sellers BD, Di Lello P, Robinson SJ, Martin B, Holden JK, Tom JYK, Murthy AC, Popovych N, Riniker S. Wang S, et al. Among authors: landrum ga. J Chem Inf Model. 2022 Feb 14;62(3):472-485. doi: 10.1021/acs.jcim.1c01165. Epub 2022 Jan 14. J Chem Inf Model. 2022. PMID: 35029985 Free article.

6

GHOST: Adjusting the Decision Threshold to Handle Imbalanced Data in Machine Learning.

Esposito C, Landrum GA, Schneider N, Stiefl N, Riniker S. Esposito C, et al. Among authors: landrum ga. J Chem Inf Model. 2021 Jun 28;61(6):2623-2640. doi: 10.1021/acs.jcim.1c00160. Epub 2021 Jun 8. J Chem Inf Model. 2021. PMID: 34100609 Free article.

7

rdScaffoldNetwork: The Scaffold Network Implementation in RDKit.

Kruger F, Stiefl N, Landrum GA. Kruger F, et al. Among authors: landrum ga. J Chem Inf Model. 2020 Jul 27;60(7):3331-3335. doi: 10.1021/acs.jcim.0c00296. Epub 2020 Jul 7. J Chem Inf Model. 2020. PMID: 32584031

8

Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences.

Wang S, Witek J, Landrum GA, Riniker S. Wang S, et al. Among authors: landrum ga. J Chem Inf Model. 2020 Apr 27;60(4):2044-2058. doi: 10.1021/acs.jcim.0c00025. Epub 2020 Mar 20. J Chem Inf Model. 2020. PMID: 32155061 Free article.

9

Virtual-screening workflow tutorials and prospective results from the Teach-Discover-Treat competition 2014 against malaria.

Riniker S, Landrum GA, Montanari F, Villalba SD, Maier J, Jansen JM, Walters WP, Shelat AA. Riniker S, et al. Among authors: landrum ga. F1000Res. 2017 Jul 17;6:1136. doi: 10.12688/f1000research.11905.2. eCollection 2017. F1000Res. 2017. PMID: 28928948 Free PMC article.

10

KNIME for reproducible cross-domain analysis of life science data.

Fillbrunn A, Dietz C, Pfeuffer J, Rahn R, Landrum GA, Berthold MR. Fillbrunn A, et al. Among authors: landrum ga. J Biotechnol. 2017 Nov 10;261:149-156. doi: 10.1016/j.jbiotec.2017.07.028. Epub 2017 Jul 27. J Biotechnol. 2017. PMID: 28757290 Free article. Review.

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