Clevert DA - Search Results

1

Neuraldecipher - reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structures.

Le T, Winter R, Noé F, Clevert DA. Le T, et al. Among authors: clevert da. Chem Sci. 2020 Sep 11;11(38):10378-10389. doi: 10.1039/d0sc03115a. Chem Sci. 2020. PMID: 34094299 Free PMC article.

2

Learning continuous and data-driven molecular descriptors by translating equivalent chemical representations.

Winter R, Montanari F, Noé F, Clevert DA. Winter R, et al. Among authors: clevert da. Chem Sci. 2018 Nov 19;10(6):1692-1701. doi: 10.1039/c8sc04175j. eCollection 2019 Feb 14. Chem Sci. 2018. PMID: 30842833 Free PMC article.

3

Efficient multi-objective molecular optimization in a continuous latent space.

Winter R, Montanari F, Steffen A, Briem H, Noé F, Clevert DA. Winter R, et al. Among authors: clevert da. Chem Sci. 2019 Jul 8;10(34):8016-8024. doi: 10.1039/c9sc01928f. eCollection 2019 Sep 14. Chem Sci. 2019. PMID: 31853357 Free PMC article.

4

grünifai: interactive multiparameter optimization of molecules in a continuous vector space.

Winter R, Retel J, Noé F, Clevert DA, Steffen A. Winter R, et al. Among authors: clevert da. Bioinformatics. 2020 Jul 1;36(13):4093-4094. doi: 10.1093/bioinformatics/btaa271. Bioinformatics. 2020. PMID: 32369561

5

Img2Mol - accurate SMILES recognition from molecular graphical depictions.

Clevert DA, Le T, Winter R, Montanari F. Clevert DA, et al. Chem Sci. 2021 Sep 29;12(42):14174-14181. doi: 10.1039/d1sc01839f. eCollection 2021 Nov 3. Chem Sci. 2021. PMID: 34760202 Free PMC article.

6

Unsupervised Representation Learning for Proteochemometric Modeling.

Kim PT, Winter R, Clevert DA. Kim PT, et al. Among authors: clevert da. Int J Mol Sci. 2021 Nov 28;22(23):12882. doi: 10.3390/ijms222312882. Int J Mol Sci. 2021. PMID: 34884688 Free PMC article.

7

PILOT: equivariant diffusion for pocket-conditioned de novo ligand generation with multi-objective guidance via importance sampling.

Cremer J, Le T, Noé F, Clevert DA, Schütt KT. Cremer J, et al. Among authors: clevert da. Chem Sci. 2024 Aug 20;15(36):14954-67. doi: 10.1039/d4sc03523b. Online ahead of print. Chem Sci. 2024. PMID: 39211741 Free PMC article.

8

Large-scale comparison of machine learning methods for drug target prediction on ChEMBL.

Mayr A, Klambauer G, Unterthiner T, Steijaert M, Wegner JK, Ceulemans H, Clevert DA, Hochreiter S. Mayr A, et al. Among authors: clevert da. Chem Sci. 2018 Jun 6;9(24):5441-5451. doi: 10.1039/c8sc00148k. eCollection 2018 Jun 28. Chem Sci. 2018. PMID: 30155234 Free PMC article.

9

Reagent prediction with a molecular transformer improves reaction data quality.

Andronov M, Voinarovska V, Andronova N, Wand M, Clevert DA, Schmidhuber J. Andronov M, et al. Among authors: clevert da. Chem Sci. 2023 Mar 1;14(12):3235-3246. doi: 10.1039/d2sc06798f. eCollection 2023 Mar 22. Chem Sci. 2023. PMID: 36970100 Free PMC article.

10

Accurate Prediction of Biological Assays with High-Throughput Microscopy Images and Convolutional Networks.

Hofmarcher M, Rumetshofer E, Clevert DA, Hochreiter S, Klambauer G. Hofmarcher M, et al. Among authors: clevert da. J Chem Inf Model. 2019 Mar 25;59(3):1163-1171. doi: 10.1021/acs.jcim.8b00670. Epub 2019 Mar 6. J Chem Inf Model. 2019. PMID: 30840449

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