Kavraki LE - Search Results

1

An end-to-end deep learning framework for translating mass spectra to de-novo molecules.

Litsa EE, Chenthamarakshan V, Das P, Kavraki LE. Litsa EE, et al. Among authors: kavraki le. Commun Chem. 2023 Jun 23;6(1):132. doi: 10.1038/s42004-023-00932-3. Commun Chem. 2023. PMID: 37353554 Free PMC article.

2

An accurate, sensitive, and scalable method to identify functional sites in protein structures.

Yao H, Kristensen DM, Mihalek I, Sowa ME, Shaw C, Kimmel M, Kavraki L, Lichtarge O. Yao H, et al. J Mol Biol. 2003 Feb 7;326(1):255-61. doi: 10.1016/s0022-2836(02)01336-0. J Mol Biol. 2003. PMID: 12547207

3

Low-dimensional, free-energy landscapes of protein-folding reactions by nonlinear dimensionality reduction.

Das P, Moll M, Stamati H, Kavraki LE, Clementi C. Das P, et al. Among authors: kavraki le. Proc Natl Acad Sci U S A. 2006 Jun 27;103(26):9885-90. doi: 10.1073/pnas.0603553103. Epub 2006 Jun 19. Proc Natl Acad Sci U S A. 2006. PMID: 16785435 Free PMC article.

4

Machine Learning Guided Atom Mapping of Metabolic Reactions.

Litsa EE, Peña MI, Moll M, Giannakopoulos G, Bennett GN, Kavraki LE. Litsa EE, et al. Among authors: kavraki le. J Chem Inf Model. 2019 Mar 25;59(3):1121-1135. doi: 10.1021/acs.jcim.8b00434. Epub 2018 Dec 14. J Chem Inf Model. 2019. PMID: 30500191

5

Machine Learning-Guided Three-Dimensional Printing of Tissue Engineering Scaffolds.

Conev A, Litsa EE, Perez MR, Diba M, Mikos AG, Kavraki LE. Conev A, et al. Among authors: kavraki le. Tissue Eng Part A. 2020 Dec;26(23-24):1359-1368. doi: 10.1089/ten.TEA.2020.0191. Epub 2020 Oct 15. Tissue Eng Part A. 2020. PMID: 32940144 Free PMC article.

6

Prediction of drug metabolites using neural machine translation.

Litsa EE, Das P, Kavraki LE. Litsa EE, et al. Among authors: kavraki le. Chem Sci. 2020 Sep 24;11(47):12777-12788. doi: 10.1039/d0sc02639e. Chem Sci. 2020. PMID: 34094473 Free PMC article.

7

Machine learning models in the prediction of drug metabolism: challenges and future perspectives.

Litsa EE, Das P, Kavraki LE. Litsa EE, et al. Among authors: kavraki le. Expert Opin Drug Metab Toxicol. 2021 Nov;17(11):1245-1247. doi: 10.1080/17425255.2021.1998454. Epub 2021 Nov 2. Expert Opin Drug Metab Toxicol. 2021. PMID: 34706606 Free PMC article. No abstract available.

8

Targeting the Src Homology 2 (SH2) Domain of Signal Transducer and Activator of Transcription 6 (STAT6) with Cell-Permeable, Phosphatase-Stable Phosphopeptide Mimics Potently Inhibits Tyr641 Phosphorylation and Transcriptional Activity.

Mandal PK, Morlacchi P, Knight JM, Link TM, Lee GR 4th, Nurieva R, Singh D, Dhanik A, Kavraki L, Corry DB, Ladbury JE, McMurray JS. Mandal PK, et al. J Med Chem. 2015 Nov 25;58(22):8970-84. doi: 10.1021/acs.jmedchem.5b01321. Epub 2015 Nov 9. J Med Chem. 2015. PMID: 26506089 Free PMC article.

9

A review of parameters and heuristics for guiding metabolic pathfinding.

Kim SM, Peña MI, Moll M, Bennett GN, Kavraki LE. Kim SM, et al. Among authors: kavraki le. J Cheminform. 2017 Sep 15;9(1):51. doi: 10.1186/s13321-017-0239-6. J Cheminform. 2017. PMID: 29086092 Free PMC article. Review.

10

Large-Scale Structure-Based Prediction of Stable Peptide Binding to Class I HLAs Using Random Forests.

Abella JR, Antunes DA, Clementi C, Kavraki LE. Abella JR, et al. Among authors: kavraki le. Front Immunol. 2020 Jul 22;11:1583. doi: 10.3389/fimmu.2020.01583. eCollection 2020. Front Immunol. 2020. PMID: 32793224 Free PMC article.

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