Prediction of Partial Molar Volumes of Amino Acids and Small Peptides: Counting Atoms versus Topological Indices. - Suman Sirimulla; Maricarmen Lerma; William C. Herndon (J. Chem. Inf. Model., 2010)

Halogen Interactions in Protein-Ligand Complexes: Implications of Halogen Bonding for Rational Drug Design. - Suman Sirimulla; Jake B. Bailey; Rahulsimham Vegesna; Mahesh Narayan (J. Chem. Inf. Model., 2013)

BioNetFit: a fitting tool compatible with BioNetGen, NFsim and distributed computing environments. - Brandon R. Thomas; Lily A. Chylek; Joshua Colvin; Suman Sirimulla; Andrew H. A. Clayton; William S. Hlavacek; Richard G. Posner (Bioinform., 2016)

AutoDock VinaXB: implementation of XBSF, new empirical halogen bond scoring function, into AutoDock Vina. - Mathew R. Koebel; Grant Schmadeke; Richard G. Posner; Suman Sirimulla (J. Cheminformatics, 2016)

S···O and S···N Sulfur Bonding Interactions in Protein-Ligand Complexes: Empirical Considerations and Scoring Function. - Mathew R. Koebel; Aaron Cooper; Grant Schmadeke; Soyoung Jeon; Mahesh Narayan; Suman Sirimulla (J. Chem. Inf. Model., 2016)

Multi-Layer Combinatorial Fusion Using Cognitive Diversity. - Landon Hurley; Bruce S. Kristal; Suman Sirimulla; Christina Schweikert; D. Frank Hsu (IEEE Access, 2021)

BiasNet: A Model to Predict Ligand Bias Toward GPCR Signaling. - Jason E. Sanchez; Govinda B. Kc; Julian Franco; William J. Allen; Jesus David Garcia; Suman Sirimulla (J. Chem. Inf. Model., 2021)

DrugCentral 2021 supports drug discovery and repositioning. - Sorin I. Avram; Cristian Bologa; Jayme Holmes; Giovanni Bocci; Thomas B. Wilson; Dac-Trung Nguyen; Ramona Curpan; Liliana Halip; Alina Bora; Jeremy J. Yang; Jeffrey Knockel; Suman Sirimulla; et al. (Nucleic Acids Res., 2021)

A machine learning platform to estimate anti-SARS-CoV-2 activities. - Govinda B. Kc; Giovanni Bocci; Srijan Verma; Md Mahmudulla Hassan; Jayme Holmes; Jeremy J. Yang; Suman Sirimulla; Tudor I. Oprea (Nat. Mach. Intell., 2021)