Sirimulla S - Search Results

1

REDIAL-2020: A suite of machine learning models to estimate Anti-SARS-CoV-2 activities.

Govinda KC, Bocci G, Verma S, Hassan M, Holmes J, Yang JJ, Sirimulla S, Oprea TI. Govinda KC, et al. Among authors: sirimulla s. ChemRxiv [Preprint]. 2020 Sep 16. doi: 10.26434/chemrxiv.12915779. ChemRxiv. 2020. PMID: 33200119 Free PMC article. Preprint.

2

DrugCentral 2021 supports drug discovery and repositioning.

Avram S, Bologa CG, Holmes J, Bocci G, Wilson TB, Nguyen DT, Curpan R, Halip L, Bora A, Yang JJ, Knockel J, Sirimulla S, Ursu O, Oprea TI. Avram S, et al. Among authors: sirimulla s. Nucleic Acids Res. 2021 Jan 8;49(D1):D1160-D1169. doi: 10.1093/nar/gkaa997. Nucleic Acids Res. 2021. PMID: 33151287 Free PMC article.

3

BiasNet: A Model to Predict Ligand Bias Toward GPCR Signaling.

Sanchez JE, Kc GB, Franco J, Allen WJ, Garcia JD, Sirimulla S. Sanchez JE, et al. Among authors: sirimulla s. J Chem Inf Model. 2021 Sep 27;61(9):4190-4199. doi: 10.1021/acs.jcim.1c00317. Epub 2021 Aug 16. J Chem Inf Model. 2021. PMID: 34397210 Free PMC article.

4

S···O and S···N Sulfur Bonding Interactions in Protein-Ligand Complexes: Empirical Considerations and Scoring Function.

Koebel MR, Cooper A, Schmadeke G, Jeon S, Narayan M, Sirimulla S. Koebel MR, et al. Among authors: sirimulla s. J Chem Inf Model. 2016 Dec 27;56(12):2298-2309. doi: 10.1021/acs.jcim.6b00236. Epub 2016 Dec 12. J Chem Inf Model. 2016. PMID: 27936771

5

Prediction of partial molar volumes of amino acids and small peptides: counting atoms versus topological indices.

Sirimulla S, Lerma M, Herndon WC. Sirimulla S, et al. J Chem Inf Model. 2010 Jan;50(1):194-204. doi: 10.1021/ci900318c. J Chem Inf Model. 2010. PMID: 20058884

6

Halogen interactions in protein-ligand complexes: implications of halogen bonding for rational drug design.

Sirimulla S, Bailey JB, Vegesna R, Narayan M. Sirimulla S, et al. J Chem Inf Model. 2013 Nov 25;53(11):2781-91. doi: 10.1021/ci400257k. Epub 2013 Nov 13. J Chem Inf Model. 2013. PMID: 24134121

7

Looking Back, Looking Forward at Halogen Bonding in Drug Discovery.

Mendez L, Henriquez G, Sirimulla S, Narayan M. Mendez L, et al. Among authors: sirimulla s. Molecules. 2017 Aug 24;22(9):1397. doi: 10.3390/molecules22091397. Molecules. 2017. PMID: 28837116 Free PMC article. Review.

8

Identification of Novel Nitrosative Stress Inhibitors through Virtual Screening and Experimental Evaluation.

Sirimulla S, Pal R, Raparla M, Bailey JB, Duran R, Altamirano AM, Herndon WC, Narayan M. Sirimulla S, et al. Mol Inform. 2012 Feb;31(2):167-72. doi: 10.1002/minf.201100044. Epub 2012 Feb 8. Mol Inform. 2012. PMID: 27476961

9

Novel biotinylated lipid prodrugs of acyclovir for the treatment of herpetic keratitis (HK): transporter recognition, tissue stability and antiviral activity.

Vadlapudi AD, Vadlapatla RK, Earla R, Sirimulla S, Bailey JB, Pal D, Mitra AK. Vadlapudi AD, et al. Among authors: sirimulla s. Pharm Res. 2013 Aug;30(8):2063-76. doi: 10.1007/s11095-013-1059-7. Epub 2013 May 9. Pharm Res. 2013. PMID: 23657675 Free PMC article.

10

AutoDock VinaXB: implementation of XBSF, new empirical halogen bond scoring function, into AutoDock Vina.

Koebel MR, Schmadeke G, Posner RG, Sirimulla S. Koebel MR, et al. Among authors: sirimulla s. J Cheminform. 2016 May 18;8:27. doi: 10.1186/s13321-016-0139-1. eCollection 2016. J Cheminform. 2016. PMID: 27195023 Free PMC article.

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