New leads for selective GSK-3 inhibition: pharmacophore mapping and virtual screening studies. - Dhilon S. Patel; Prasad V. Bharatam (J. Comput. Aided Mol. Des., 2006)

Theoretical studies on electron delocalization in diaminoguanidine. - Prasad V. Bharatam; Pansy Iqbal (J. Comput. Chem., 2006)

Electronic structure and reactivity of guanylthiourea: A quantum chemical study. - Ahmed Mehdi; Legesse Adane; Dhilon S. Patel; Prasad V. Bharatam (J. Comput. Chem., 2010)

Fourth generation detour matrix-based topological indices for QSAR/QSPR - Part-1: development and evaluation. - Rakesh Kumar Marwaha; Harish Jangra; Kinkar Chandra Das; Prasad V. Bharatam; A. K. Madan (Int. J. Comput. Biol. Drug Des., 2012)

Dendrimer building toolkit: Model building and characterization of various dendrimer architectures. - Vishal Maingi; Vaibhav Jain; Prasad V. Bharatam; Prabal K. Maiti (J. Comput. Chem., 2012)

Metabolic-intermediate complex formation with cytochrome P450: Theoretical studies in elucidating the reaction pathway for the generation of reactive nitroso intermediate. - Nikhil Taxak; Prashant V. Desai; Bhargav Patel; Michael Mohutsky; Valentine J. Klimkowski; Vijay Gombar; Prasad V. Bharatam (J. Comput. Chem., 2012)

Existence of dynamic tautomerism and divalent N(I) character in N-(pyridin-2-yl)thiazol-2-amine. - Sonam Bhatia; Yogesh J. Malkhede; Prasad V. Bharatam (J. Comput. Chem., 2013)

Detour matrix-based adjacent path eccentric distance sum indices for QSAR/QSPR. Part I: development and evaluation. - Monika Singh 003; Harish Jangra; Prasad V. Bharatam; A. K. Madan (Int. J. Comput. Biol. Drug Des., 2014)

Importance of cytochromes in cyclization reactions: Quantum chemical study on a model reaction of proguanil to cycloguanil. - Minhajul Arfeen; Dhilon S. Patel; Sheenu Abbat; Nikhil Taxak; Prasad V. Bharatam (J. Comput. Chem., 2014)

Electronic and ligating properties of carbocyclic carbenes: A theoretical investigation. - Shweta Bhagat; Minhajul Arfeen; Gourav Das; Neha Patel; Prasad V. Bharatam (J. Comput. Chem., 2019)

Donor→acceptor coordination interactions in 1, 3-bis(NHC)triazenyl Cations: An electronic structure analysis. - Tejender Singh; Prasad V. Bharatam (J. Comput. Chem., 2019)

Divalent NI Compounds: Identifying new Carbocyclic Carbenes to Design Nitreones using Quantum Chemical Methods. - Neha Patel; Minhajul Arfeen; Tejender Singh; Shweta Bhagat; Ajay Sakhare; Prasad V. Bharatam (J. Comput. Chem., 2020)

Identification of Selective Inhibitors of LdDHFR Enzyme Using Pharmacoinformatic Methods. - Vishnu Kumar Sharma; Prasad V. Bharatam (J. Comput. Biol., 2021)

F/G Region Rigidity is Inversely Correlated to Substrate Promiscuity of Human CYP Isoforms Involved in Metabolism. - Daniel Becker 009; Prasad V. Bharatam; Holger Gohlke (J. Chem. Inf. Model., 2021)

The importance of four-membered NHCs in stabilizing Breslow intermediates on benzoin condensation pathway. - Gurudutt Dubey; Tejender Singh; Prasad V. Bharatam (J. Comput. Chem., 2023)

Molecular Mechanisms Underlying Single Nucleotide Polymorphism-Induced Reactivity Decrease in CYP2D6. - Daniel Becker 009; Prasad V. Bharatam; Holger Gohlke (J. Chem. Inf. Model., 2024)

Monovalent cation binding to model systems and the macrocyclic depsipeptide, emodepside. - Govindan Subramanian; Kanika Manchanda; Yirong Mo; Rohit Y. Sathe; Prasad V. Bharatam (J. Comput. Chem., 2024)

Stable, aromatic, and electrophilic azepinium ions: Design using quantum chemical methods. - Nabajyoti Patra; Astha Gupta; Prasad V. Bharatam (J. Comput. Chem., 2025)