| Halogen interactions in protein–ligand complexes: implications of halogen bonding for rational drug design S Sirimulla, JB Bailey, R Vegesna, M Narayan Journal of chemical information and modeling 53 (11), 2781-2791, 2013 | 271 | 2013 |
| DrugCentral 2021 supports drug discovery and repositioning S Avram, CG Bologa, J Holmes, G Bocci, TB Wilson, DT Nguyen, ... Nucleic acids research 49 (D1), D1160-D1169, 2021 | 156 | 2021 |
| Looking back, looking forward at halogen bonding in drug discovery L Mendez, G Henriquez, S Sirimulla, M Narayan Molecules 22 (9), 1397, 2017 | 148 | 2017 |
| AutoDock VinaXB: implementation of XBSF, new empirical halogen bond scoring function, into AutoDock Vina MR Koebel, G Schmadeke, RG Posner, S Sirimulla Journal of Cheminformatics 8 (27), 1-8, 2016 | 130 | 2016 |
| A comprehensive review of cytochrome P450 2E1 for xenobiotic metabolism J Chen, S Jiang, J Wang, J Renukuntla, S Sirimulla, J Chen Drug metabolism reviews 51 (2), 178-195, 2019 | 67 | 2019 |
| A machine learning platform to estimate anti-SARS-CoV-2 activities GB Kc, G Bocci, S Verma, MM Hassan, J Holmes, JJ Yang, S Sirimulla, ... Nature Machine Intelligence 3 (6), 527-535, 2021 | 54 | 2021 |
| Ocular sustained release nanoparticles containing stereoisomeric dipeptide prodrugs of acyclovir J Jwala, SHS Boddu, S Shah, S Sirimulla, D Pal, AK Mitra Journal of ocular pharmacology and therapeutics 27 (2), 163-172, 2011 | 54 | 2011 |
| An improved free energy perturbation FEP+ sampling protocol for flexible ligand-binding domains F Fratev, S Sirimulla Scientific Reports 9 (1), 16829, 2019 | 51 | 2019 |
| S··· O and S··· N sulfur bonding interactions in protein–ligand complexes: Empirical considerations and scoring function MR Koebel, A Cooper, G Schmadeke, S Jeon, M Narayan, S Sirimulla Journal of Chemical Information and Modeling 56 (12), 2298-2309, 2016 | 49 | 2016 |
| Targeting aberrant expression of Notch‐1 in ALDH+ cancer stem cells in breast cancer D Pal, V Kolluru, B Chandrasekaran, BV Baby, M Aman, S Suman, ... Molecular carcinogenesis 56 (3), 1127-1136, 2017 | 48 | 2017 |
| Withaferin-A suppress AKT induced tumor growth in colorectal cancer cells S Suman, TP Das, S Sirimulla, H Alatassi, MK Ankem, C Damodaran Oncotarget 7 (12), 13854, 2016 | 45 | 2016 |
| Novel biotinylated lipid prodrugs of acyclovir for the treatment of herpetic keratitis (HK): transporter recognition, tissue stability and antiviral activity AD Vadlapudi, RK Vadlapatla, R Earla, S Sirimulla, JB Bailey, D Pal, ... Pharmaceutical research 30, 2063-2076, 2013 | 42 | 2013 |
| BioNetFit: a fitting tool compatible with BioNetGen, NFsim and distributed computing environments BR Thomas, LA Chylek, J Colvin, S Sirimulla, AHA Clayton, WS Hlavacek, ... Bioinformatics 32 (5), 798-800, 2016 | 41 | 2016 |
| DLSCORE: A Deep Learning Model for Predicting Protein-Ligand Binding Affinities M Hassan, DC Mogollon, O Fuentes, S sirimulla | 26 | 2018 |
| Prediction of partial molar volumes of amino acids and small peptides: Counting atoms versus topological indices S Sirimulla, M Lerma, WC Herndon Journal of chemical information and modeling 50 (1), 194-204, 2010 | 22 | 2010 |
| Discovery of GlyT2 inhibitors using structure-based pharmacophore screening and selectivity studies by FEP+ calculations F Fratev, M Miranda-Arango, AB Lopez, E Padilla, S Sirimulla ACS Medicinal Chemistry Letters 10 (6), 904-910, 2019 | 19 | 2019 |
| Elucidation of the orientation of selected drugs with 2-hydroxylpropyl-β-cyclodextrin using 2D-NMR spectroscopy and molecular modeling S Adhikari, S Daftardar, F Fratev, M Rivera, S Sirimulla, K Alexander, ... International Journal of Pharmaceutics 545 (1-2), 357-365, 2018 | 19 | 2018 |
| Multi-layer combinatorial fusion using cognitive diversity L Hurley, BS Kristal, S Sirimulla, C Schweikert, DF Hsu IEEE Access 9, 3919-3935, 2020 | 14 | 2020 |
| Discovery of new AKT1 inhibitors by combination of in silico structure based virtual screening approaches and biological evaluations F Fratev, DA Gutierrez, RJ Aguilera, A Tyagi, C Damodaran, S Sirimulla Journal of Biomolecular Structure and Dynamics 39 (1), 368-377, 2021 | 9 | 2021 |
| BiasNet: a model to predict ligand bias toward GPCR signaling JE Sanchez, GB Kc, J Franco, WJ Allen, JD Garcia, S Sirimulla Journal of chemical information and modeling 61 (9), 4190-4199, 2021 | 7 | 2021 |
