Roy A - Search Results

1

Implications of the small number of distinct ligand binding pockets in proteins for drug discovery, evolution and biochemical function.

Skolnick J, Gao M, Roy A, Srinivasan B, Zhou H. Skolnick J, et al. Among authors: roy a. Bioorg Med Chem Lett. 2015 Mar 15;25(6):1163-70. doi: 10.1016/j.bmcl.2015.01.059. Epub 2015 Feb 3. Bioorg Med Chem Lett. 2015. PMID: 25690787 Free PMC article. Review.

2

LIGSIFT: an open-source tool for ligand structural alignment and virtual screening.

Roy A, Skolnick J. Roy A, et al. Bioinformatics. 2015 Feb 15;31(4):539-44. doi: 10.1093/bioinformatics/btu692. Epub 2014 Oct 21. Bioinformatics. 2015. PMID: 25336501 Free PMC article.

3

PoLi: A Virtual Screening Pipeline Based on Template Pocket and Ligand Similarity.

Roy A, Srinivasan B, Skolnick J. Roy A, et al. J Chem Inf Model. 2015 Aug 24;55(8):1757-70. doi: 10.1021/acs.jcim.5b00232. Epub 2015 Aug 12. J Chem Inf Model. 2015. PMID: 26225536 Free PMC article.

4

Chemical space of Escherichia coli dihydrofolate reductase inhibitors: New approaches for discovering novel drugs for old bugs.

Srinivasan B, Tonddast-Navaei S, Roy A, Zhou H, Skolnick J. Srinivasan B, et al. Among authors: roy a. Med Res Rev. 2019 Mar;39(2):684-705. doi: 10.1002/med.21538. Epub 2018 Sep 7. Med Res Rev. 2019. PMID: 30192413 Free PMC article. Review.

5

Brain activity patterns in high-throughput electrophysiology screen predict both drug efficacies and side effects.

Eimon PM, Ghannad-Rezaie M, De Rienzo G, Allalou A, Wu Y, Gao M, Roy A, Skolnick J, Yanik MF. Eimon PM, et al. Among authors: roy a. Nat Commun. 2018 Jan 15;9(1):219. doi: 10.1038/s41467-017-02404-4. Nat Commun. 2018. PMID: 29335539 Free PMC article.

6

CANDO and the infinite drug discovery frontier.

Minie M, Chopra G, Sethi G, Horst J, White G, Roy A, Hatti K, Samudrala R. Minie M, et al. Among authors: roy a. Drug Discov Today. 2014 Sep;19(9):1353-63. doi: 10.1016/j.drudis.2014.06.018. Epub 2014 Jun 26. Drug Discov Today. 2014. PMID: 24980786 Free PMC article. Review.

7

Recognizing protein-ligand binding sites by global structural alignment and local geometry refinement.

Roy A, Zhang Y. Roy A, et al. Structure. 2012 Jun 6;20(6):987-97. doi: 10.1016/j.str.2012.03.009. Epub 2012 May 3. Structure. 2012. PMID: 22560732 Free PMC article.

8

Protein-ligand binding site recognition using complementary binding-specific substructure comparison and sequence profile alignment.

Yang J, Roy A, Zhang Y. Yang J, et al. Among authors: roy a. Bioinformatics. 2013 Oct 15;29(20):2588-95. doi: 10.1093/bioinformatics/btt447. Epub 2013 Aug 23. Bioinformatics. 2013. PMID: 23975762 Free PMC article.

9

BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions.

Yang J, Roy A, Zhang Y. Yang J, et al. Among authors: roy a. Nucleic Acids Res. 2013 Jan;41(Database issue):D1096-103. doi: 10.1093/nar/gks966. Epub 2012 Oct 18. Nucleic Acids Res. 2013. PMID: 23087378 Free PMC article.

10

COFACTOR: an accurate comparative algorithm for structure-based protein function annotation.

Roy A, Yang J, Zhang Y. Roy A, et al. Nucleic Acids Res. 2012 Jul;40(Web Server issue):W471-7. doi: 10.1093/nar/gks372. Epub 2012 May 8. Nucleic Acids Res. 2012. PMID: 22570420 Free PMC article.

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