Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments von Madhavi Sastry, G., Adzhigirey, Matvey, Day, Tyler, Annabhimoju, Ramakrishna, Sherman, Woody

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Rapid Shape-Based Ligand Alignment and Virtual Screening Method Based on Atom/Feature-Pair Similarities and Volume Overlap Scoring von Sastry, G. Madhavi, Dixon, Steven L, Sherman, Woody

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Boosting Virtual Screening Enrichments with Data Fusion: Coalescing Hits from Two-Dimensional Fingerprints, Shape, and Docking von Sastry, G. Madhavi, Inakollu, V. S. Sandeep, Sherman, Woody

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Interactions between Hofmeister Anions and the Binding Pocket of a Protein von Fox, Jerome M, Kang, Kyungtae, Sherman, Woody, Héroux, Annie, Sastry, G. Madhavi, Baghbanzadeh, Mostafa, Lockett, Matthew R, Whitesides, George M

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Large-Scale Systematic Analysis of 2D Fingerprint Methods and Parameters to Improve Virtual Screening Enrichments von Sastry, Madhavi, Lowrie, Jeffrey F, Dixon, Steven L, Sherman, Woody

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Allosteric regulation of serine protease HtrA2 through novel non-canonical substrate binding pocket von Bejugam, Pruthvi Raj, Kuppili, Raja R, Singh, Nitu, Gadewal, Nikhil, Chaganti, Lalith K, Sastry, G Madhavi, Bose, Kakoli

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Molecular Property Diagnostic Suite for COVID-19 (MPDS COVID-19 ): an open-source disease-specific drug discovery portal von Priyadarsinee, Lipsa, Jamir, Esther, Nagamani, Selvaraman, Mahanta, Hridoy Jyoti, Kumar, Nandan, John, Lijo, Sarma, Himakshi, Kumar, Asheesh, Gaur, Anamika Singh, Sahoo, Rosaleen, Vaikundamani, S, Murugan, N Arul, Priyakumar, U Deva, Raghava, G P S, Bharatam, Prasad V, Parthasarathi, Ramakrishnan, Subramanian, V, Sastry, G Madhavi, Sastry, G Narahari

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Cation-aromatic database von Reddy, A. Srinivas, Sastry, G. Madhavi, Sastry, G. Narahari

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Analyzing the cation-aromatic interactions in proteins: Cation-aromatic database V2.0 von Kumar, Y Bhargav, Kumar, Nandan, John, Lijo, Mahanta, Hridoy Jyoti, Vaikundamani, S, Nagamani, Selvaraman, Sastry, G Madhavi, Sastry, G Narahari

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Aromatic-Aromatic Interactions Database, A(2)ID: an analysis of aromatic π-networks in proteins von Chourasia, Mukesh, Sastry, G Madhavi, Sastry, G Narahari

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Analyzing the aromatic-aromatic interactions in proteins: A2ID 2.0 von Kumar, Y. Bhargav, Kumar, Nandan, Vaikundamani, S., Nagamani, Selvaraman, Mahanta, Hridoy Jyoti, Sastry, G. Madhavi, Sastry, G. Narahari

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Dual regulatory switch confers tighter control on HtrA2 proteolytic activity von Singh, Nitu, D'Souza, Areetha, Cholleti, Anuradha, Sastry, G. Madhavi, Bose, Kakoli

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Machine learning-based design of pincer catalysts for polymerization reaction von Dinda, Shrabani, Bhola, Tanvi, Pant, Suyash, Chandrasekaran, Anand, Chew, Alex K., Halls, Mathew D., Sastry, Madhavi

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From Subtle to Substantial:  Role of Metal Ions on π−π Interactions von Reddy, A. Srinivas, Vijay, Dolly, Sastry, G. Madhavi, Sastry, G. Narahari

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Water‐Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase von Fox, Jerome M., Kang, Kyungtae, Sastry, Madhavi, Sherman, Woody, Sankaran, Banumathi, Zwart, Peter H., Whitesides, George M.

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

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Characterization of calcium and magnesium binding domains of human 5-lipoxygenase von Bindu, P.Hima, Sastry, G.Madhavi, Sastry, G.Narahari

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The Lie-algebraic approach to hemeprotein-ligand dynamics von Madhavi Sastry, G., Sabareesh, V.

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Homology modeling of membrane proteins: A critical assessment von Reddy, Ch. Surendhar, Vijayasarathy, K., Srinivas, E., Sastry, G. Madhavi, Sastry, G. Narahari

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Protein ligand interaction database (PLID) von Reddy, A. Srinivas, Amarnath, H.S. Durga, Bapi, Raju S., Sastry, G. Madhavi, Sastry, G. Narahari

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