Search Results - "Stein, Reed"

A practical guide to large-scale docking by Bender, Brian J., Gahbauer, Stefan, Luttens, Andreas, Lyu, Jiankun, Webb, Chase M., Stein, Reed M., Fink, Elissa A., Balius, Trent E., Carlsson, Jens, Irwin, John J., Shoichet, Brian K.

“…Structure-based docking screens of large compound libraries have become common in early drug and probe discovery. As computer efficiency has improved and…”
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Virtual discovery of melatonin receptor ligands to modulate circadian rhythms by Stein, Reed M., Kang, Hye Jin, McCorvy, John D., Glatfelter, Grant C., Jones, Anthony J., Che, Tao, Slocum, Samuel, Huang, Xi-Ping, Savych, Olena, Moroz, Yurii S., Stauch, Benjamin, Johansson, Linda C., Cherezov, Vadim, Kenakin, Terry, Irwin, John J., Shoichet, Brian K., Roth, Bryan L., Dubocovich, Margarita L.

“…The neuromodulator melatonin synchronizes circadian rhythms and related physiological functions through the actions of two G-protein-coupled receptors: MT 1…”
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Property-Unmatched Decoys in Docking Benchmarks by Stein, Reed M, Yang, Ying, Balius, Trent E, O’Meara, Matt J, Lyu, Jiankun, Young, Jennifer, Tang, Khanh, Shoichet, Brian K, Irwin, John J

“…Enrichment of ligands versus property-matched decoys is widely used to test and optimize docking library screens. However, the unconstrained optimization of…”
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Testing inhomogeneous solvation theory in structure-based ligand discovery by Balius, Trent E., Fischer, Marcus, Stein, Reed M., Adler, Thomas B., Nguyen, Crystal N., Cruz, Anthony, Gilson, Michael K., Kurtzman, Tom, Shoichet, Brian K.

“…Binding-site water is often displaced upon ligand recognition, but is commonly neglected in structure-based ligand discovery. Inhomogeneous solvation theory…”
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Publisher Correction: A practical guide to large-scale docking by Bender, Brian J., Gahbauer, Stefan, Luttens, Andreas, Lyu, Jiankun, Webb, Chase M., Stein, Reed M., Fink, Elissa A., Balius, Trent E., Carlsson, Jens, Irwin, John J., Shoichet, Brian K.

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In vivo Efficacy of Novel Type Preferring MT 1 Melatonin Receptor Inverse Agonists in C3H/HeN Mouse Models of Chronobiological Behavior by Glatfelter, Grant, Stein, Reed, Kang, Hye Jin, Jones, Anthony, Irwin, John, Roth, Bryan, Shoichet, Brian, Dubocovich, Margarita

“…Abstract only Drug discovery in the melatonin field has been hindered by lack of selective MT 1 and MT 2 melatonin receptors ligands with in vivo receptor type…”
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Understanding Virtual Solvent Through Large-Scale Ligand Discovery by Stein, Reed

“…Predicting new ligands and their binding poses for a protein target relies on an understanding of the physical forces that exist between the water-submerged…”
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Abstract 5333: Combining chemoproteomics with machine learning identifies functionally active covalent fragments for hard-to-drug cancer drivers by Hermann, Johannes C., Everley, Robert, Marholz, Laura, Berberich, Matthew, Yang, Tzu-Yi, Chao, Yu-Hsin, Awol, Abduselam K., Shaghafi, Michael, Yoon, Han, Varma, Rohan, Stein, Reed, Krug, Karsten, Lachtara, Emily, Erlanson, Daniel, Varma, Chris, Webster, Kevin R.

“…Abstract a) Many cancer drivers are considered “undruggable” and without targeted treatments because they lack binding sites for conventional small molecules…”
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