Lee AA - Search Results

1

Ligand biological activity predicted by cleaning positive and negative chemical correlations.

Lee AA, Yang Q, Bassyouni A, Butler CR, Hou X, Jenkinson S, Price DA. Lee AA, et al. Proc Natl Acad Sci U S A. 2019 Feb 26;116(9):3373-3378. doi: 10.1073/pnas.1810847116. Epub 2019 Feb 11. Proc Natl Acad Sci U S A. 2019. PMID: 30808733 Free PMC article.

2

Predicting protein-ligand affinity with a random matrix framework.

Lee AA, Brenner MP, Colwell LJ. Lee AA, et al. Proc Natl Acad Sci U S A. 2016 Nov 29;113(48):13564-13569. doi: 10.1073/pnas.1611138113. Epub 2016 Nov 16. Proc Natl Acad Sci U S A. 2016. PMID: 27856761 Free PMC article.

3

Molecular Transformer unifies reaction prediction and retrosynthesis across pharma chemical space.

Lee AA, Yang Q, Sresht V, Bolgar P, Hou X, Klug-McLeod JL, Butler CR. Lee AA, et al. Chem Commun (Camb). 2019 Oct 8;55(81):12152-12155. doi: 10.1039/c9cc05122h. Chem Commun (Camb). 2019. PMID: 31497831

4

Archetypal landscapes for deep neural networks.

Verpoort PC, Lee AA, Wales DJ. Verpoort PC, et al. Among authors: lee aa. Proc Natl Acad Sci U S A. 2020 Sep 8;117(36):21857-21864. doi: 10.1073/pnas.1919995117. Epub 2020 Aug 25. Proc Natl Acad Sci U S A. 2020. PMID: 32843349 Free PMC article.

5

Learning the molecular grammar of protein condensates from sequence determinants and embeddings.

Saar KL, Morgunov AS, Qi R, Arter WE, Krainer G, Lee AA, Knowles TPJ. Saar KL, et al. Among authors: lee aa. Proc Natl Acad Sci U S A. 2021 Apr 13;118(15):e2019053118. doi: 10.1073/pnas.2019053118. Proc Natl Acad Sci U S A. 2021. PMID: 33827920 Free PMC article.

6

Turning high-throughput structural biology into predictive inhibitor design.

Saar KL, McCorkindale W, Fearon D, Boby M, Barr H, Ben-Shmuel A; COVID Moonshot Consortium; London N, von Delft F, Chodera JD, Lee AA. Saar KL, et al. Among authors: lee aa. Proc Natl Acad Sci U S A. 2023 Mar 14;120(11):e2214168120. doi: 10.1073/pnas.2214168120. Epub 2023 Mar 6. Proc Natl Acad Sci U S A. 2023. PMID: 36877844 Free PMC article.

7

Probing the chemical 'reactome' with high-throughput experimentation data.

King-Smith E, Berritt S, Bernier L, Hou X, Klug-McLeod JL, Mustakis J, Sach NW, Tucker JW, Yang Q, Howard RM, Lee AA. King-Smith E, et al. Among authors: lee aa. Nat Chem. 2024 Apr;16(4):633-643. doi: 10.1038/s41557-023-01393-w. Epub 2024 Jan 2. Nat Chem. 2024. PMID: 38168924 Free PMC article.

8

Predictive Minisci late stage functionalization with transfer learning.

King-Smith E, Faber FA, Reilly U, Sinitskiy AV, Yang Q, Liu B, Hyek D, Lee AA. King-Smith E, et al. Among authors: lee aa. Nat Commun. 2024 Jan 15;15(1):426. doi: 10.1038/s41467-023-42145-1. Nat Commun. 2024. PMID: 38225239 Free PMC article.

9

Validating the validation: reanalyzing a large-scale comparison of deep learning and machine learning models for bioactivity prediction.

Robinson MC, Glen RC, Lee AA. Robinson MC, et al. Among authors: lee aa. J Comput Aided Mol Des. 2020 Jul;34(7):717-730. doi: 10.1007/s10822-019-00274-0. Epub 2020 Jan 20. J Comput Aided Mol Des. 2020. PMID: 31960253 Free PMC article.

10

Quantitative interpretation explains machine learning models for chemical reaction prediction and uncovers bias.

Kovács DP, McCorkindale W, Lee AA. Kovács DP, et al. Among authors: lee aa. Nat Commun. 2021 Mar 16;12(1):1695. doi: 10.1038/s41467-021-21895-w. Nat Commun. 2021. PMID: 33727552 Free PMC article.

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