Lakkaraju SK - Search Results

1

Optimization and Evaluation of Site-Identification by Ligand Competitive Saturation (SILCS) as a Tool for Target-Based Ligand Optimization.

Ustach VD, Lakkaraju SK, Jo S, Yu W, Jiang W, MacKerell AD Jr. Ustach VD, et al. Among authors: lakkaraju sk. J Chem Inf Model. 2019 Jun 24;59(6):3018-3035. doi: 10.1021/acs.jcim.9b00210. Epub 2019 May 8. J Chem Inf Model. 2019. PMID: 31034213 Free PMC article.

2

Estimation of ligand efficacies of metabotropic glutamate receptors from conformational forces obtained from molecular dynamics simulations.

Lakkaraju SK, Xue F, Faden AI, MacKerell AD Jr. Lakkaraju SK, et al. J Chem Inf Model. 2013 Jun 24;53(6):1337-49. doi: 10.1021/ci400160x. Epub 2013 May 21. J Chem Inf Model. 2013. PMID: 23688150 Free PMC article.

3

Inclusion of multiple fragment types in the site identification by ligand competitive saturation (SILCS) approach.

Raman EP, Yu W, Lakkaraju SK, MacKerell AD Jr. Raman EP, et al. Among authors: lakkaraju sk. J Chem Inf Model. 2013 Dec 23;53(12):3384-98. doi: 10.1021/ci4005628. Epub 2013 Nov 25. J Chem Inf Model. 2013. PMID: 24245913 Free PMC article.

4

Site-Identification by Ligand Competitive Saturation (SILCS) assisted pharmacophore modeling.

Yu W, Lakkaraju SK, Raman EP, MacKerell AD Jr. Yu W, et al. Among authors: lakkaraju sk. J Comput Aided Mol Des. 2014 May;28(5):491-507. doi: 10.1007/s10822-014-9728-0. Epub 2014 Mar 8. J Comput Aided Mol Des. 2014. PMID: 24610239 Free PMC article.

5

Sampling of Organic Solutes in Aqueous and Heterogeneous Environments Using Oscillating Excess Chemical Potentials in Grand Canonical-like Monte Carlo-Molecular Dynamics Simulations.

Lakkaraju SK, Raman EP, Yu W, MacKerell AD Jr. Lakkaraju SK, et al. J Chem Theory Comput. 2014 Jun 10;10(6):2281-2290. doi: 10.1021/ct500201y. Epub 2014 May 6. J Chem Theory Comput. 2014. PMID: 24932136 Free PMC article.

6

Pharmacophore modeling using site-identification by ligand competitive saturation (SILCS) with multiple probe molecules.

Yu W, Lakkaraju SK, Raman EP, Fang L, MacKerell AD Jr. Yu W, et al. Among authors: lakkaraju sk. J Chem Inf Model. 2015 Feb 23;55(2):407-20. doi: 10.1021/ci500691p. Epub 2015 Feb 6. J Chem Inf Model. 2015. PMID: 25622696 Free PMC article.

7

Mapping functional group free energy patterns at protein occluded sites: nuclear receptors and G-protein coupled receptors.

Lakkaraju SK, Yu W, Raman EP, Hershfeld AV, Fang L, Deshpande DA, MacKerell AD Jr. Lakkaraju SK, et al. J Chem Inf Model. 2015 Mar 23;55(3):700-8. doi: 10.1021/ci500729k. Epub 2015 Feb 25. J Chem Inf Model. 2015. PMID: 25692383 Free PMC article.

8

Acyl-2-aminobenzimidazoles: a novel class of neuroprotective agents targeting mGluR5.

He X, Lakkaraju SK, Hanscom M, Zhao Z, Wu J, Stoica B, MacKerell AD Jr, Faden AI, Xue F. He X, et al. Among authors: lakkaraju sk. Bioorg Med Chem. 2015 May 1;23(9):2211-20. doi: 10.1016/j.bmc.2015.02.054. Epub 2015 Mar 6. Bioorg Med Chem. 2015. PMID: 25801156 Free PMC article.

9

Cyclopropyl-containing positive allosteric modulators of metabotropic glutamate receptor subtype 5.

Lakkaraju SK, Mbatia H, Hanscom M, Zhao Z, Wu J, Stoica B, MacKerell AD Jr, Faden AI, Xue F. Lakkaraju SK, et al. Bioorg Med Chem Lett. 2015 Jun 1;25(11):2275-9. doi: 10.1016/j.bmcl.2015.04.042. Epub 2015 Apr 20. Bioorg Med Chem Lett. 2015. PMID: 25937015 Free PMC article.

10

DIRECT-ID: An automated method to identify and quantify conformational variations--application to β2 -adrenergic GPCR.

Lakkaraju SK, Lemkul JA, Huang J, MacKerell AD Jr. Lakkaraju SK, et al. J Comput Chem. 2016 Feb 5;37(4):416-25. doi: 10.1002/jcc.24231. Epub 2015 Nov 12. J Comput Chem. 2016. PMID: 26558323 Free PMC article.

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