Suman Sirimulla
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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
Looking back, looking forward at halogen bonding in drug discovery
L Mendez, G Henriquez, S Sirimulla, M Narayan
Molecules 22 (9), 1397, 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
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
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
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
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 (8), 2063-2076, 2013
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
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
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
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
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
An improved free energy perturbation FEP+ sampling protocol for flexible ligand-binding domains
F Fratev, S Sirimulla
Scientific reports 9 (1), 1-13, 2019
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
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
DLSCORE: A Deep Learning Model for Predicting Protein-Ligand Binding Affinities
M Hassan, DC Mogollon, O Fuentes, S sirimulla
A machine learning platform to estimate anti-SARS-CoV-2 activities
G Bocci, S Verma, MM Hassan, J Holmes, JJ Yang, S Sirimulla, TI Oprea
Nature Machine Intelligence, 1-9, 2021
Identification of novel nitrosative stress inhibitors through virtual screening and experimental evaluation
S Sirimulla, R Pal, M Raparla, JB Bailey, R Duran, AM Altamirano, ...
Molecular informatics 31 (2), 167-172, 2012
REDIAL-2020: A Suite of Machine Learning Models to Estimate Anti-SARS-CoV-2 Activities.
G Kc, G Bocci, S Verma, M Hassan, J Holmes, J Yang, S Sirimulla, ...
ChemRxiv: the preprint server for chemistry, 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
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