Optimizing active learning for free energy calculations von Thompson, James, Walters, W Patrick, Feng, Jianwen A, Pabon, Nicolas A, Xu, Hongcheng, Goldman, Brian B, Moustakas, Demetri, Schmidt, Molly, York, Forrest

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Deep Learning Approach for the Discovery of Tumor-Targeting Small Organic Ligands from DNA-Encoded Chemical Libraries von Torng, Wen, Biancofiore, Ilaria, Oehler, Sebastian, Xu, Jin, Xu, Jessica, Watson, Ian, Masina, Brenno, Prati, Luca, Favalli, Nicholas, Bassi, Gabriele, Neri, Dario, Cazzamalli, Samuele, Feng, Jianwen A.

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The Crystal Structure of the Catalytic Domain of the NF-κB Inducing Kinase Reveals a Narrow but Flexible Active Site von de Leon-Boenig, Gladys, Bowman, Krista K., Feng, Jianwen A., Crawford, Terry, Everett, Christine, Franke, Yvonne, Oh, Angela, Stanley, Mark, Staben, Steven T., Starovasnik, Melissa A., Wallweber, Heidi J.A., Wu, Jiansheng, Wu, Lawren C., Johnson, Adam R., Hymowitz, Sarah G.

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chemalot and chemalot_knime: Command line programs as workflow tools for drug discovery von Lee, Man-Ling, Aliagas, Ignacio, Feng, Jianwen A., Gabriel, Thomas, O’Donnell, T. J., Sellers, Benjamin D., Wiswedel, Bernd, Gobbi, Alberto

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Discovery of a First-in-Class Small-Molecule Ligand for WDR91 Using DNA-Encoded Chemical Library Selection Followed by Machine Learning von Ahmad, Shabbir, Xu, Jin, Feng, Jianwen A., Hutchinson, Ashley, Zeng, Hong, Ghiabi, Pegah, Dong, Aiping, Centrella, Paolo A., Clark, Matthew A., Guié, Marie-Aude, Guilinger, John P., Keefe, Anthony D., Zhang, Ying, Cerruti, Thomas, Cuozzo, John W., von Rechenberg, Moritz, Bolotokova, Albina, Li, Yanjun, Loppnau, Peter, Seitova, Alma, Li, Yen-Yen, Santhakumar, Vijayaratnam, Brown, Peter J., Ackloo, Suzanne, Halabelian, Levon

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Discovery of DNL343: A Potent, Selective, and Brain-Penetrant eIF2B Activator Designed for the Treatment of Neurodegenerative Diseases von Craig, Robert A., De Vicente, Javier, Estrada, Anthony A., Feng, Jianwen A., Lexa, Katrina W., Canet, Mark J., Dowdle, William E., Erickson, Rebecca I., Flores, Brittany N., Haddick, Patrick C. G., Kane, Lesley A., Lewcock, Joseph W., Moerke, Nathan J., Poda, Suresh B., Sweeney, Zachary, Takahashi, Ryan H., Tong, Vincent, Wang, Jing, Yulyaningsih, Ernie, Solanoy, Hilda, Scearce-Levie, Kimberly, Sanchez, Pascal E., Tang, Liwei, Xu, Musheng, Zhang, Rui, Osipov, Maksim

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Measuring experimental cyclohexane-water distribution coefficients for the SAMPL5 challenge von Rustenburg, Ariën S., Dancer, Justin, Lin, Baiwei, Feng, Jianwen A., Ortwine, Daniel F., Mobley, David L., Chodera, John D.

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Back Pocket Flexibility Provides Group II p21-Activated Kinase (PAK) Selectivity for Type I 1/2 Kinase Inhibitors von Staben, Steven T, Feng, Jianwen A, Lyle, Karen, Belvin, Marcia, Boggs, Jason, Burch, Jason D, Chua, Ching-ching, Cui, Haifeng, DiPasquale, Antonio G, Friedman, Lori S, Heise, Christopher, Koeppen, Hartmut, Kotey, Adrian, Mintzer, Robert, Oh, Angela, Roberts, David Allen, Rouge, Lionel, Rudolph, Joachim, Tam, Christine, Wang, Weiru, Xiao, Yisong, Young, Amy, Zhang, Yamin, Hoeflich, Klaus P

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Structure Based Design of Potent Selective Inhibitors of Protein Kinase D1 (PKD1) von Feng, Jianwen A, Lee, Patrick, Alaoui, Moulay Hicham, Barrett, Kathy, Castanedo, Georgette, Godemann, Robert, McEwan, Paul, Wang, Xiaolu, Wu, Ping, Zhang, Yamin, Harris, Seth F, Staben, Steven T

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Corrigendum to “Optimizing active learning for free energy Calculations” [Artificial Intelligence in the Life Sciences, 2 (2022) 100050] von Thompson, James, Walters, W Patrick, Feng, Jianwen A, Pabon, Nicolas A, Xu, Hongcheng, Goldman, Brian B, Moustakas, Demetri, Schmidt, Molly, York, Forrest

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An integrated suite of modeling tools that empower scientists in structure- and property-based drug design von Feng, Jianwen A., Aliagas, Ignacio, Bergeron, Philippe, Blaney, Jeff M., Bradley, Erin K., Koehler, Michael F. T., Lee, Man-Ling, Ortwine, Daniel F., Tsui, Vickie, Wu, Johnny, Gobbi, Alberto

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DEGAS: Sharing and Tracking Target Compound Ideas with External Collaborators von Lee, Man-Ling, Aliagas, Ignacio, Dotson, Jennafer, Feng, Jianwen A, Gobbi, Alberto, Heffron, Timothy

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SKATE: A docking program that decouples systematic sampling from scoring von Feng, Jianwen A, Marshall, Garland R

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Conformational Manifold of α-Aminoisobutyric Acid (Aib) Containing Alanine-Based Tripeptides in Aqueous Solution Explored by Vibrational Spectroscopy, Electronic Circular Dichroism... von Schweitzer-Stenner, Reinhard, Gonzales, Widalys, Bourne, Gregory T, Feng, Jianwen A, Marshall, Garland R

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A Second Look at Mini-Protein Stability: Analysis of FSD-1 Using Circular Dichroism, Differential Scanning Calorimetry, and Simulations von Feng, Jianwen A., Kao, Jeff, Marshall, Garland R.

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Chimeric Protein Engineering von Feng, Jianwen A, Tessler, Lee A, Marshall, Garland R

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A Target Class Ligandability Evaluation of WD40 Repeat-Containing Proteins von Ackloo, Suzanne, Li, Fengling, Szewczyk, Magda, Seitova, Almagul, Loppnau, Peter, Zeng, Hong, Xu, Jin, Ahmad, Shabbir, Arnautova, Yelena A, Baghaie, A J, Beldar, Serap, Bolotokova, Albina, Centrella, Paolo A, Chau, Irene, Clark, Matthew A, Cuozzo, John W, Dehghani-Tafti, Saba, Disch, Jeremy S, Dong, Aiping, Dumas, Antoine, Feng, Jianwen A, Ghiabi, Pegah, Gibson, Elisa, Gilmer, Justin, Goldman, Brian, Green, Stuart R, Guié, Marie-Aude, Guilinger, John P, Harms, Nathan, Herasymenko, Oleksandra, Houliston, Scott, Hutchinson, Ashley, Kearnes, Steven, Keefe, Anthony D, Kimani, Serah W, Kramer, Trevor, Kutera, Maria, Kwak, Haejin A, Lento, Cristina, Li, Yanjun, Liu, Jenny, Loup, Joachim, Machado, Raquel A C, Mulhern, Christopher J, Perveen, Sumera, Righetto, Germanna L, Riley, Patrick, Shrestha, Suman, Sigel, Eric A, Silva, Madhushika, Sintchak, Michael D, Slakman, Belinda L, Taylor, Rhys D, Thompson, James, Torng, Wen, Underkoffler, Carl, von Rechenberg, Moritz, Walsh, Ryan T, Watson, Ian, Wilson, Derek J, Wolf, Esther, Yadav, Manisha, Yazdi, Aliakbar K, Zhang, Junyi, Zhang, Ying, Santhakumar, Vijayaratnam, Edwards, Aled M, Barsyte-Lovejoy, Dalia, Schapira, Matthieu, Brown, Peter J, Halabelian, Levon, Arrowsmith, Cheryl H

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Adaptive Cluster Synchronization for Nondelayed and Delayed Coupling Complex Networks with Nonidentical Nodes von Tang, Ze, Feng, Jianwen

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COMPUESTOS, COMPOSICIONES Y MÉTODOS von ESTRADA, ANTHONY A. FENG JIANWEN A. FOX BRIAN LESLIE COLIN PHILIP LYSSIKATOS JOSEPH P. POZZAN ALFONSO SWEENEY ZACHARY K. FIDALGO JAVIER DE VICENTE

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The Asymptotic Synchronization Analysis for Two Kinds of Complex Dynamical Networks von Tang, Ze, Feng, Jianwen

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