Active site acidic residues and structural analysis of modelled human aromatase: A potential drug target for breast cancer. - J. Narashima Murthy; M. Nagaraju; G. Madhavi Sastry; A. Raghuram Rao; G. Narahari Sastry (J. Comput. Aided Mol. Des., 2005)

Homology modeling of membrane proteins: A critical assessment. - Ch. Surendhar Reddy; K. Vijayasarathy; E. Srinivas; G. Madhavi Sastry; G. Narahari Sastry (Comput. Biol. Chem., 2006)

Strategies to design pyrazolyl urea derivatives for p38 kinase inhibition: a molecular modeling study. - Ravindra G. Kulkarni; Palukuri Srivani; Garlapati Achaiah; G. Narahari Sastry (J. Comput. Aided Mol. Des., 2007)

Towards design of the smallest planar tetracoordinate carbon and boron systems. - B. Sateesh; A. Srinivas Reddy; G. Narahari Sastry (J. Comput. Chem., 2007)

Protein ligand interaction database (PLID). - A. Srinivas Reddy; H. S. Durga Amarnath; Raju S. Bapi; G. Madhavi Sastry; G. Narahari Sastry (Comput. Biol. Chem., 2008)

Assessment of theoretical methods for the calculation of methyl cation affinities. - Yin Wei; T. Singer; H. Mayr; G. Narahari Sastry; Hendrik Zipse (J. Comput. Chem., 2008)

The performance of computational techniques in locating the charge separated intermediates in organocatalytic transformations. - Yin Wei; Bandaru Sateesh; Boris Maryasin; G. Narahari Sastry; Hendrik Zipse (J. Comput. Chem., 2009)

Local and Global Intrinsic Dimensionality Estimation for Better Chemical Space Representation. - Mohammed Hussein Shukur; T. Sobha Rani; S. Durga Bhavani; G. Narahari Sastry; Surampudi Bapi Raju (MIWAI, 2011)

Correlating Binding Site Residues of the Protein and Ligand Features to Its Functionality. - B. Ravindra Reddy; T. Sobha Rani; S. Durga Bhavani; Raju S. Bapi; G. Narahari Sastry (SEMCCO (2), 2011)

Sequence, Structure, and Active Site Analyses of p38 MAP Kinase: Exploiting DFG-out Conformation as a Strategy to Design New Type II Leads. - Preethi Badrinarayan; G. Narahari Sastry (J. Chem. Inf. Model., 2011)

Comparison of Computational Methods to Model DNA Minor Groove Binders. - Hemant Kumar Srivastava; Mukesh Chourasia; Devesh Kumar; G. Narahari Sastry (J. Chem. Inf. Model., 2011)

A computational investigation and the conformational analysis of dimers, anions, cations, and zwitterions of L-phenylalanine. - Uppula Purushotham; Dolly Vijay; G. Narahari Sastry (J. Comput. Chem., 2012)

Molecular Dynamics Investigation on a Series of HIV Protease Inhibitors: Assessing the Performance of MM-PBSA and MM-GBSA Approaches. - Hemant Kumar Srivastava; G. Narahari Sastry (J. Chem. Inf. Model., 2012)

A comprehensive conformational analysis of tryptophan, its ionic and dimeric forms. - Uppula Purushotham; G. Narahari Sastry (J. Comput. Chem., 2014)

Energy decomposition analysis of cation-π, metal ion-lone pair, hydrogen bonded, charge-assisted hydrogen bonded, and π-π interactions. - Bhaskar Sharma; Hemant Kumar Srivastava; Gaddamanugu Gayatri; Garikapati Narahari Sastry (J. Comput. Chem., 2015)

Dynamics Based Pharmacophore Models for Screening Potential Inhibitors of Mycobacterial Cyclopropane Synthase. - Chinmayee Choudhury; U. Deva Priyakumar; G. Narahari Sastry (J. Chem. Inf. Model., 2015)

Buckybowls as adsorbents for CO2, CH4, and C2H2: Binding and structural insights from computational study. - M. Althaf Hussain; Dolly Vijay; G. Narahari Sastry (J. Comput. Chem., 2016)

Structures and energetics of complexation of metal ions with ammonia, water, and benzene: A computational study. - Bhaskar Sharma; Y. Indra Neela; G. Narahari Sastry (J. Comput. Chem., 2016)

Molecular property diagnostic suite for diabetes mellitus (MPDSDM): An integrated web portal for drug discovery and drug repurposing. - Anamika Singh Gaur; Selvaraman Nagamani; Karunakar Tanneeru; Dmitry S. Druzhilovskiy; Anastassia V. Rudik; Vladimir Poroikov; G. Narahari Sastry (J. Biomed. Informatics, 2018)

Molecular descriptor analysis of approved drugs using unsupervised learning for drug repurposing. - Sita Sirisha Madugula; Lijo John; Selvaraman Nagamani; Anamika Singh Gaur; Vladimir Poroikov; G. Narahari Sastry (Comput. Biol. Medicine, 2021)

North East India medicinal plants database (NEI-MPDB). - Kikrusenuo Kiewhuo; Dipshikha Gogoi; Hridoy Jyoti Mahanta; Ravindra K. Rawal; Debabrata Das; G. Narahari Sastry (Comput. Biol. Chem., 2022)

A machine learning-based approach to determine infection status in recipients of BBV152 (Covaxin) whole-virion inactivated SARS-CoV-2 vaccine for serological surveys. - Prateek Singh; Rajat Ujjainiya; Satyartha Prakash; Salwa Naushin; Viren Sardana; Nitin Bhatheja; Ajay Pratap Singh; Joydeb Barman; Kartik Kumar; Saurabh Gayali; Raju Khan; Birendra Singh Rawat; et al. (Comput. Biol. Medicine, 2022)

Structure and stability of the sH binary hydrate cavity and host-guest versus guest-guest interactions therein: A DFT approach. - Sukanta Mondal; Gourhari Jana; Hemant Kumar Srivastava; Garikapati Narahari Sastry; Pratim Kumar Chattaraj (J. Comput. Chem., 2023)

Binding propensity and selectivity of cationic, anionic, and neutral guests with model hydrophobic hosts: A first principles study. - Yenamareddy Bhargav Kumar; Anwesh Pandey; Nandan Kumar; G. Narahari Sastry (J. Comput. Chem., 2023)

OSADHI - An online structural and analytics based database for herbs of India. - Kikrusenuo Kiewhuo; Dipshikha Gogoi; Hridoy Jyoti Mahanta; Ravindra K. Rawal; Debabrata Das; Vaikundamani S; Esther Jamir; G. Narahari Sastry (Comput. Biol. Chem., 2023)

Assessing machine learning approaches for predicting failures of investigational drug candidates during clinical trials. - Lijo John; Hridoy Jyoti Mahanta; Y. Soujanya; G. Narahari Sastry (Comput. Biol. Medicine, 2023)

Machine learning based dynamic consensus model for predicting blood-brain barrier permeability. - Bitopan Mazumdar; Pankaj Kumar Deva Sarma; Hridoy Jyoti Mahanta; G. Narahari Sastry (Comput. Biol. Medicine, 2023)

ChatGPT in the Material Design: Selected Case Studies to Assess the Potential of ChatGPT. - Jyotirmoy Deb; Lakshi Saikia; Kripa Dristi Dihingia; G. Narahari Sastry (J. Chem. Inf. Model., 2024)

Invited Paper: Application of Physics-Based and Data-Driven Approaches for Drug-Like Property Prediction. - Natarajan Arul Murugan; Garikapati Narahari Sastry (ICDCIT, 2025)

A systemic investigation of the phytochemical space in polyherbal formulations of India: A curated database. - Dipshikha Gogoi; Kikrusenuo Kiewhuo; Hillul Chutia; Vaikundamani S; G. Narahari Sastry; Hridoy Jyoti Mahanta (Comput. Biol. Medicine, 2025)