Year |
Citation |
Score |
2012 |
Natesan S, Wang T, Lukacova V, Bartus V, Khandelwal A, Subramaniam R, Balaz S. Cellular quantitative structure-activity relationship (Cell-QSAR): conceptual dissection of receptor binding and intracellular disposition in antifilarial activities of Selwood antimycins. Journal of Medicinal Chemistry. 55: 3699-712. PMID 22468611 DOI: 10.1021/Jm201371Y |
0.702 |
|
2011 |
Natesan S, Wang T, Lukacova V, Bartus V, Khandelwal A, Balaz S. Rigorous treatment of multispecies multimode ligand-receptor interactions in 3D-QSAR: CoMFA analysis of thyroxine analogs binding to transthyretin. Journal of Chemical Information and Modeling. 51: 1132-50. PMID 21476521 DOI: 10.1021/Ci200055S |
0.737 |
|
2007 |
Khandelwal A, Balaz S. QM/MM linear response method distinguishes ligand affinities for closely related metalloproteins. Proteins. 69: 326-39. PMID 17607744 DOI: 10.1002/Prot.21500 |
0.753 |
|
2007 |
Khandelwal A, Balaz S. Improved estimation of ligand-macromolecule binding affinities by linear response approach using a combination of multi-mode MD simulation and QM/MM methods. Journal of Computer-Aided Molecular Design. 21: 131-7. PMID 17333483 DOI: 10.1007/S10822-007-9104-4 |
0.762 |
|
2006 |
Gunturi SB, Narayanan R, Khandelwal A. In silico ADME modelling 2: computational models to predict human serum albumin binding affinity using ant colony systems. Bioorganic & Medicinal Chemistry. 14: 4118-29. PMID 16504519 DOI: 10.1016/J.Bmc.2006.02.008 |
0.416 |
|
2005 |
Khandelwal A, Lukacova V, Kroll DM, Raha S, Comez D, Balaz S. Processing multimode binding situations in simulation-based prediction of ligand-macromolecule affinities. The Journal of Physical Chemistry. A. 109: 6387-91. PMID 16833982 DOI: 10.1021/Jp051105X |
0.753 |
|
2005 |
Khandelwal A, Lukacova V, Comez D, Kroll DM, Raha S, Balaz S. A combination of docking, QM/MM methods, and MD simulation for binding affinity estimation of metalloprotein ligands. Journal of Medicinal Chemistry. 48: 5437-47. PMID 16107143 DOI: 10.1021/Jm049050V |
0.755 |
|
2004 |
Khandelwal A, Lukacova V, Kroll DM, Çömez D, Raha S, Balaz S. Simulation-based predictions of binding affinities of matrix metalloproteinase inhibitors Qsar and Combinatorial Science. 23: 754-766. DOI: 10.1002/Qsar.200430896 |
0.752 |
|
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