POAP: A GNU parallel based multithreaded pipeline of open babel and AutoDock suite for boosted high throughput virtual screening. - A. Samdani; Umashankar Vetrivel (Comput. Biol. Chem., 2018)

Demystifying the pH dependent conformational changes of human heparanase pertaining to structure-function relationships: an in silico approach. - Hemavathy Nagarajan; Umashankar Vetrivel (J. Comput. Aided Mol. Des., 2018)

Deciphering potential inhibitors targeting THI4 of Fusarium solani sp. to combat fungal keratitis: An integrative computational approach. - Hemavathy Nagarajan; P. Deepika Lakshmi; Umashankar Vetrivel (Comput. Biol. Chem., 2020)

Deciphering the conformational transitions of LIMK2 active and inactive states to ponder specific druggable states through microsecond scale molecular dynamics simulation. - Hemavathy Nagarajan; Ansar Samdani; Umashankar Vetrivel; Jeyaraman Jeyakanthan (J. Comput. Aided Mol. Des., 2022)

Multilayer precision-based screening of potential inhibitors targeting Mycobacterium tuberculosis acetate kinase using in silico approaches. - Sneha Subramaniyan; Hemavathy Nagarajan; Umashankar Vetrivel; Jeyaraman Jeyakanthan (Comput. Biol. Chem., 2023)

A promising strategy to disrupt Plasmodium falciparum metabolic resilience by targeting G6PD: Virtual screening for potential inhibitors against malaria. - Karthika Alagesan; Hemavathy Nagarajan; Amala Mathimaran; Umashankar Vetrivel; Veerapandiyan Malaisamy; Chun-Jung Chen; Jeyaraman Jeyakanthan (Comput. Biol. Chem., 2025)

Unveiling novel type 1 inhibitors for targeting LIM kinase 2 (LIMK2) for cancer therapeutics: An integrative pharmacoinformatics approach. - Hemavathy Nagarajan; Umashankar Vetrivel; Jeyaraman Jeyakanthan (Comput. Biol. Chem., 2025)