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)

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)

Large-Scale Systematic Analysis of 2D Fingerprint Methods and Parameters to Improve Virtual Screening Enrichments. - G. Madhavi Sastry; Jeffrey F. Lowrie; Steven L. Dixon; Woody Sherman (J. Chem. Inf. Model., 2010)

Analysis and comparison of 2D fingerprints: insights into database screening performance using eight fingerprint methods. - Jianxin Duan; G. Madhavi Sastry; Steven L. Dixon; Jeffrey F. Lowrie; Woody Sherman (J. Cheminformatics, 2011)

Rapid Shape-Based Ligand Alignment and Virtual Screening Method Based on Atom/Feature-Pair Similarities and Volume Overlap Scoring. - G. Madhavi Sastry; Steven L. Dixon; Woody Sherman (J. Chem. Inf. Model., 2011)

Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments. - G. Madhavi Sastry; Matvey Adzhigirey; Tyler Day; Ramakrishna Annabhimoju; Woody Sherman (J. Comput. Aided Mol. Des., 2013)

Boosting Virtual Screening Enrichments with Data Fusion: Coalescing Hits from Two-Dimensional Fingerprints, Shape, and Docking. - G. Madhavi Sastry; V. S. Sandeep Inakollu; Woody Sherman (J. Chem. Inf. Model., 2013)

Highly efficient implementation of pseudospectral time-dependent density-functional theory for the calculation of excitation energies of large molecules. - Yixiang X. Cao; Thomas Hughes; Dave Giesen; Mathew D. Halls; Alexander Goldberg; Tati Reddy Vadicherla; G. Madhavi Sastry; Bhargav Patel; Woody Sherman; Andrew L. Weisman; Richard A. Friesner (J. Comput. Chem., 2016)