Three-Dimensional Similarity in Molecular Docking: Prioritizing Ligand Poses on the Basis of Experimental Binding Modes von Anighoro, Andrew, Bajorath, Jürgen

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Application of a post-docking procedure based on MM-PBSA and MM-GBSA on single and multiple protein conformations von Sgobba, Miriam, Caporuscio, Fabiana, Anighoro, Andrew, Portioli, Corinne, Rastelli, Giulio

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Learning protein-ligand binding affinity with atomic environment vectors von Meli, Rocco, Anighoro, Andrew, Bodkin, Mike J., Morris, Garrett M., Biggin, Philip C.

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Underappreciated Chemical Interactions in Protein–Ligand Complexes von Anighoro, Andrew

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Polypharmacology: challenges and opportunities in drug discovery von Anighoro, Andrew, Bajorath, Jürgen, Rastelli, Giulio

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A human-based multi-gene signature enables quantitative drug repurposing for metabolic disease von Timmons, James A, Anighoro, Andrew, Brogan, Robert J, Stahl, Jack, Wahlestedt, Claes, Farquhar, David Gordon, Taylor-King, Jake, Volmar, Claude-Henry, Kraus, William E, Phillips, Stuart M

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Validation of a small molecule inhibitor of PDE6D-RAS interaction with favorable anti-leukemic effects von Canovas Nunes, Sara, De Vita, Serena, Anighoro, Andrew, Autelitano, François, Beaumont, Edward, Klingbeil, Pamela, McGuinness, Meaghan, Duvert, Beatrice, Harris, Chad, Yang, Lu, Pokharel, Sheela Pangeni, Chen, Chun-Wei, Ermann, Monika, Williams, David A., Xu, Haiming

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Compound Ranking Based on Fuzzy Three-Dimensional Similarity Improves the Performance of Docking into Homology Models of G‑Protein-Coupled Receptors von Anighoro, Andrew, Bajorath, Jürgen

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RECOVER identifies synergistic drug combinations in vitro through sequential model optimization von Bertin, Paul, Rector-Brooks, Jarrid, Sharma, Deepak, Gaudelet, Thomas, Anighoro, Andrew, Gross, Torsten, Martínez-Peña, Francisco, Tang, Eileen L., Suraj, M.S., Regep, Cristian, Hayter, Jeremy B.R., Korablyov, Maksym, Valiante, Nicholas, van der Sloot, Almer, Tyers, Mike, Roberts, Charles E.S., Bronstein, Michael M., Lairson, Luke L., Taylor-King, Jake P., Bengio, Yoshua

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Enhancing Chemogenomics with Predictive Pharmacology von James, Tim, Sardar, Adam, Anighoro, Andrew

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Enrichment Factor Analyses on G‑Protein Coupled Receptors with Known Crystal Structure von Anighoro, Andrew, Rastelli, Giulio

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Binding mode similarity measures for ranking of docking poses: a case study on the adenosine A2A receptor von Anighoro, Andrew, Bajorath, Jürgen

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Binding mode similarity measures for ranking of docking poses: a case study on the adenosine A^sub 2A^ receptor von Anighoro, Andrew, Bajorath, Jürgen

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Binding mode similarity measures for ranking of docking poses: a case study on the adenosine A sub(2A) receptor von Anighoro, Andrew, Bajorath, Juergen

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A Hybrid Virtual Screening Protocol Based on Binding Mode Similarity von Anighoro, Andrew, Bajorath, Jürgen

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Structure-based discovery of the first allosteric inhibitors of cyclin-dependent kinase 2 von Rastelli, Giulio, Anighoro, Andrew, Chripkova, Martina, Carrassa, Laura, Broggini, Massimo

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Identification of 4‐aryl‐1H‐pyrrole[2,3‐b]pyridine derivatives for the development of new B‐Raf inhibitors von Pinzi, Luca, Anighoro, Andrew, Bajorath, Jürgen, Rastelli, Giulio

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Identification of 4‐aryl‐1 H ‐pyrrole[2,3‐b]pyridine derivatives for the development of new B‐Raf inhibitors von Pinzi, Luca, Anighoro, Andrew, Bajorath, Jürgen, Rastelli, Giulio

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Small Molecule Inhibition of PDE6D-RAS Interaction Suppresses the Growth of Acute Lymphoblastic Leukemia Cell Lines von Canovas Nunes, Sara, Xu, Haiming, De Vita, Serena, Anighoro, Andrew, Autelitano, Francois, Beaumont, Edward, Klingbeil, Pamela, McGuinness, Meaghan, Duvert, Beatrice, Harris, Chad E., Yang, Lu, Pokharel, Sheela Pangeni, Chen, Chun-Wei David, Ermann, Monika, Williams, David A.

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Polypharmacology: Challenges and Opportunities in Drug Discovery: Miniperspective von Anighoro, Andrew, Bajorath, Jürgen, Rastelli, Giulio

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