Das P - Search Results

1

Accelerated antimicrobial discovery via deep generative models and molecular dynamics simulations.

Das P, Sercu T, Wadhawan K, Padhi I, Gehrmann S, Cipcigan F, Chenthamarakshan V, Strobelt H, Dos Santos C, Chen PY, Yang YY, Tan JPK, Hedrick J, Crain J, Mojsilovic A. Das P, et al. Nat Biomed Eng. 2021 Jun;5(6):613-623. doi: 10.1038/s41551-021-00689-x. Epub 2021 Mar 11. Nat Biomed Eng. 2021. PMID: 33707779

2

Author Correction: Accelerated antimicrobial discovery via deep generative models and molecular dynamics simulations.

Das P, Sercu T, Wadhawan K, Padhi I, Gehrmann S, Cipcigan F, Chenthamarakshan V, Strobelt H, Dos Santos C, Chen PY, Yang YY, Tan JPK, Hedrick J, Crain J, Mojsilovic A. Das P, et al. Nat Biomed Eng. 2021 Aug;5(8):942. doi: 10.1038/s41551-021-00771-4. Nat Biomed Eng. 2021. PMID: 34183803 No abstract available.

3

Fold2Seq: A Joint Sequence(1D)-Fold(3D) Embedding-based Generative Model for Protein Design.

Cao Y, Das P, Chenthamarakshan V, Chen PY, Melnyk I, Shen Y. Cao Y, et al. Among authors: das p. Proc Mach Learn Res. 2021 Jul;139:1261-1271. Proc Mach Learn Res. 2021. PMID: 34423306 Free PMC article.

4

A Small Step Toward Generalizability: Training a Machine Learning Scoring Function for Structure-Based Virtual Screening.

Scantlebury J, Vost L, Carbery A, Hadfield TE, Turnbull OM, Brown N, Chenthamarakshan V, Das P, Grosjean H, von Delft F, Deane CM. Scantlebury J, et al. Among authors: das p. J Chem Inf Model. 2023 May 22;63(10):2960-2974. doi: 10.1021/acs.jcim.3c00322. Epub 2023 May 11. J Chem Inf Model. 2023. PMID: 37166179 Free PMC article.

5

Accelerating drug target inhibitor discovery with a deep generative foundation model.

Chenthamarakshan V, Hoffman SC, Owen CD, Lukacik P, Strain-Damerell C, Fearon D, Malla TR, Tumber A, Schofield CJ, Duyvesteyn HME, Dejnirattisai W, Carrique L, Walter TS, Screaton GR, Matviiuk T, Mojsilovic A, Crain J, Walsh MA, Stuart DI, Das P. Chenthamarakshan V, et al. Among authors: das p. Sci Adv. 2023 Jun 23;9(25):eadg7865. doi: 10.1126/sciadv.adg7865. Epub 2023 Jun 21. Sci Adv. 2023. PMID: 37343087 Free PMC article.

6

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: das p. Commun Chem. 2023 Jun 23;6(1):132. doi: 10.1038/s42004-023-00932-3. Commun Chem. 2023. PMID: 37353554 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: das p. 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

Effect of cosolvents on nano-confined water: a molecular dynamics study.

Das P. Das P. Nanoscale. 2012 Apr 28;4(9):2931-6. doi: 10.1039/c2nr30070b. Epub 2012 Mar 22. Nanoscale. 2012. PMID: 22441726

9

Interaction of amyloid inhibitor proteins with amyloid beta peptides: insight from molecular dynamics simulations.

Das P, Kang SG, Temple S, Belfort G. Das P, et al. PLoS One. 2014 Nov 25;9(11):e113041. doi: 10.1371/journal.pone.0113041. eCollection 2014. PLoS One. 2014. PMID: 25422897 Free PMC article.

10

Prediction of drug metabolites using neural machine translation.

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

Save citations to file

Email citations

Send citations to clipboard

Add to Collections

Add to My Bibliography

Create a file for external citation management software

Your saved search

Your RSS Feed

My Custom Filters

Publication date

Text availability

Article attribute

Article type

Article Language

Species

Sex

Age

Other

5,635 results

Search Page

Filters