Molecular modeling on pyruvate phosphate dikinase of Entamoeba histolytica and in silico virtual screening for novel inhibitors. - Preyesh Stephen; Ramachandran Vijayan; Audesh Bhat; Naidu Subbarao; R. N. K. Bamezai (J. Comput. Aided Mol. Des., 2008)

Identification of novel target sites and an inhibitor of the dengue virus E protein. - Ragothaman Yennamalli; Naidu Subbarao; Thorsten Kampmann; Ross P. McGeary; Paul R. Young; Bostjan Kobe (J. Comput. Aided Mol. Des., 2009)

Evaluation of predictive models based on random forest, decision tree and support vector machine classifiers and virtual screening of anti-mycobacterial compounds. - Madhulata Kumari; Neeraj Tiwari; Naidu Subbarao; Subhash Chandra (Int. J. Comput. Biol. Drug Des., 2017)

Comparative analysis of machine learning based QSAR models and molecular docking studies to screen potential anti-tubercular inhibitors against InhA of mycobacterium tuberculosis. - Madhulata Kumari; Neeraj Tiwari; Subhash Chandra; Naidu Subbarao (Int. J. Comput. Biol. Drug Des., 2018)

A genetic programming-based approach and machine learning approaches to the classification of multiclass anti-malarial datasets. - Madhulata Kumari; Neeraj Tiwari; Naidu Subbarao (Int. J. Comput. Biol. Drug Des., 2018)

Using SMOTE to Deal with Class-Imbalance Problem in Bioactivity Data to Predict mTOR Inhibitors. - Chetna Kumari; Muhammad Abulaish; Naidu Subbarao (SN Comput. Sci., 2020)

Deep learning model for virtual screening of novel 3C-like protease enzyme inhibitors against SARS coronavirus diseases. - Madhulata Kumari; Naidu Subbarao (Comput. Biol. Medicine, 2021)

Exploring Molecular Descriptors and Fingerprints to Predict mTOR Kinase Inhibitors using Machine Learning Techniques. - Chetna Kumari; Muhammad Abulaish; Naidu Subbarao (IEEE ACM Trans. Comput. Biol. Bioinform., 2021)

Computational molecular interaction between SARS-CoV-2 main protease and theaflavin digallate using free energy perturbation and molecular dynamics. - Manish Manish; Smriti Mishra; Ayush Anand 002; Naidu Subbarao (Comput. Biol. Medicine, 2022)

In silico identification and in vitro antiviral validation of potential inhibitors against Chikungunya virus. - Jyoti Verma; Abdul Hasan; Sujatha Sunil; Naidu Subbarao (J. Comput. Aided Mol. Des., 2022)

Genome-wide expression reveals potential biomarkers in breast cancer bone metastasis. - Yashbir Singh; Naidu Subbarao; Abhinav Jaimini; Quincy A. Hathaway; Amina Kunovac; Bradley James Erickson; Vishnu Swarup; Himanshu Narayan Singh (J. Integr. Bioinform., 2022)

A new fuzzy support vector machine with pinball loss. - Ram Nayan Verma; Rahul Deo; Rakesh Srivastava; Naidu Subbarao; Gajendra Pratap Singh (Discov. Artif. Intell., 2023)