Discovering a potent small molecule inhibitor for gankyrin using de novo drug design approach. - Prasoon Kumar Thakur; Md. Imtaiyaz Hassan (Int. J. Comput. Biol. Drug Des., 2011)

In silico approaches for the identification of virulence candidates amongst hypothetical proteins of Mycoplasma pneumoniae 309. - Mohd. Shahbaaz; Krishna Bisetty; Faizan Ahmad; Md. Imtaiyaz Hassan (Comput. Biol. Chem., 2015)

Functional annotation of putative conserved proteins from Borrelia burgdorferi to find potential drug targets. - Shama Khan; Mohammad Sarwar Jamal; Farah Anjum; Mahmood Rasool; Abulaish Ansari; Asimul Islam; Faizan Ahmad; Md. Imtaiyaz Hassan (Int. J. Comput. Biol. Drug Des., 2016)

2/3D-QSAR, molecular docking and MD simulation studies of FtsZ protein targeting benzimidazoles derivatives. - Shahzaib Ahamad; Asimul Islam; Faizan Ahmad; Neeraj Dwivedi; Md. Imtaiyaz Hassan (Comput. Biol. Chem., 2019)

Classification and functional analyses of putative virulence factors of Mycobacterium tuberculosis: A combined sequence and structure based study. - Mohd. Shahbaaz; Vladimir Potemkin 001; Krishna Bisetty; Md. Imtaiyaz Hassan; Mostafa A. Hussien (Comput. Biol. Chem., 2020)

InstaDock: A single-click graphical user interface for molecular docking-based virtual high-throughput screening. - Taj Mohammad; Yash Mathur; Md. Imtaiyaz Hassan (Briefings Bioinform., 2021)

Investigating pH-induced conformational switch in PIM-1: An integrated multi spectroscopic and MD simulation study. - Aanchal Rathi; Saba Noor; Shama Khan; Faizya Khan; Farah Anjum; Anam Ashraf; Aaliya Taiyab; Asimul Islam; Md. Imtaiyaz Hassan; Mohammad Mahfuzul Haque (Comput. Biol. Chem., 2024)

Inhibition potential of margolonone and isomargolonone against the dengue virus protease using molecular modeling approaches. - Gourav Choudhir; Faiza Iram; Israil; Mohammad Shahid; Anas Shamsi; Md. Imtaiyaz Hassan; Asimul Islam (Frontiers Bioinform., 2025)

Structure-guided discovery of microtubule affinity-regulating kinase 4 inhibitory potential of Harmane: towards therapeutic targeting of Alzheimer's disease. - Afzal Hussain; Md. Nayab Sulaimani; Shumayila Khan; Saleha Anwar; Mohammed F. Hawwal; Mohamed F. Alajmi; Dharmendra Kumar Yadav; Md. Imtaiyaz Hassan (J. Comput. Aided Mol. Des., 2025)

Phytochemicals as potential AXL inhibitors for cancer therapy: A computational study. - Abdelbaset Mohamed Elasbali; Afnan Elayyan Mousa Elayyan; Salem Hussain Alharethi; Taj Mohammad; Md. Imtaiyaz Hassan (Comput. Biol. Chem., 2026)