What’s What: The (Nearly) Definitive Guide to Reaction Role Assignment
Schneider, Nadine, Stiefl, Nikolaus, Landrum, Gregory A
Published in Journal of chemical information and modeling (27.12.2016)
Published in Journal of chemical information and modeling (27.12.2016)
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Journal Article
Bringing the MMFF force field to the RDKit: implementation and validation
Tosco, Paolo, Stiefl, Nikolaus, Landrum, Gregory
Published in Journal of cheminformatics (12.07.2014)
Published in Journal of cheminformatics (12.07.2014)
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Journal Article
Extracting medicinal chemistry intuition via preference machine learning
Choung, Oh-Hyeon, Vianello, Riccardo, Segler, Marwin, Stiefl, Nikolaus, Jiménez-Luna, José
Published in Nature communications (31.10.2023)
Published in Nature communications (31.10.2023)
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Journal Article
Structural resemblances and comparisons of the relative pharmacological properties of imatinib and nilotinib
Manley, Paul W., Stiefl, Nikolaus, Cowan-Jacob, Sandra W., Kaufman, Susan, Mestan, Jürgen, Wartmann, Markus, Wiesmann, Marion, Woodman, Richard, Gallagher, Neil
Published in Bioorganic & medicinal chemistry (01.10.2010)
Published in Bioorganic & medicinal chemistry (01.10.2010)
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Journal Article
Ten simple rules to power drug discovery with data science
Ferrero, Enrico, Brachat, Sophie, Jenkins, Jeremy L, Marc, Philippe, Skewes-Cox, Peter, Altshuler, Robert C, Gubser Keller, Caroline, Kauffmann, Audrey, Sassaman, Erik K, Laramie, Jason M, Schoeberl, Birgit, Borowsky, Mark L, Stiefl, Nikolaus
Published in PLoS computational biology (27.08.2020)
Published in PLoS computational biology (27.08.2020)
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Journal Article
X‐ray Structures and Feasibility Assessment of CLK2 Inhibitors for Phelan–McDermid Syndrome
Kallen, Joerg, Bergsdorf, Christian, Arnaud, Bertrand, Bernhard, Mario, Brichet, Murielle, Cobos‐Correa, Amanda, Elhajouji, Azeddine, Freuler, Felix, Galimberti, Ivan, Guibourdenche, Christel, Haenni, Simon, Holzinger, Sandra, Hunziker, Juerg, Izaac, Aude, Kaufmann, Markus, Leder, Lukas, Martus, Hans‐Joerg, von Matt, Peter, Polyakov, Valery, Roethlisberger, Patrik, Roma, Guglielmo, Stiefl, Nikolaus, Uteng, Marianne, Lerchner, Andreas
Published in ChemMedChem (19.09.2018)
Published in ChemMedChem (19.09.2018)
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Journal Article
ErG: 2D Pharmacophore Descriptions for Scaffold Hopping
Stiefl, Nikolaus, Watson, Ian A, Baumann, Knut, Zaliani, Andrea
Published in Journal of chemical information and modeling (01.01.2006)
Published in Journal of chemical information and modeling (01.01.2006)
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Journal Article
Evaluation of machine-learning methods for ligand-based virtual screening
Chen, Beining, Harrison, Robert F, Papadatos, George, Willett, Peter, Wood, David J, Lewell, Xiao Qing, Greenidge, Paulette, Stiefl, Nikolaus
Published in Journal of computer-aided molecular design (01.01.2007)
Published in Journal of computer-aided molecular design (01.01.2007)
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Journal Article
Validation tools for variable subset regression
Baumann, Knut, Stiefl, Nikolaus
Published in Journal of computer-aided molecular design (01.07.2004)
Published in Journal of computer-aided molecular design (01.07.2004)
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Journal Article
A New Lead for Nonpeptidic Active-Site-Directed Inhibitors of the Severe Acute Respiratory Syndrome Coronavirus Main Protease Discovered by a Combination of Screening and Docking Methods
Kaeppler, Ulrich, Stiefl, Nikolaus, Schiller, Markus, Vicik, Radim, Breuning, Alexander, Schmitz, Werner, Rupprecht, Daniel, Schmuck, Carsten, Baumann, Knut, Ziebuhr, John, Schirmeister, Tanja
Published in Journal of medicinal chemistry (03.11.2005)
Published in Journal of medicinal chemistry (03.11.2005)
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Journal Article
Balancing Molecular Size, Activity, Permeability, and Other Properties: Drug Candidates in the Context of Their Chemical Structure Optimization
Beckers, Maximilian, Sirockin, Finton, Fechner, Nikolas, Stiefl, Nikolaus
Published in Journal of chemical information and modeling (26.08.2024)
Published in Journal of chemical information and modeling (26.08.2024)
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Journal Article
Automated Identification of Chemical Series: Classifying like a Medicinal Chemist
Kruger, Franziska, Fechner, Nikolas, Stiefl, Nikolaus
Published in Journal of chemical information and modeling (22.06.2020)
Published in Journal of chemical information and modeling (22.06.2020)
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Journal Article
rdScaffoldNetwork: The Scaffold Network Implementation in RDKit
Kruger, Franziska, Stiefl, Nikolaus, Landrum, Gregory A
Published in Journal of chemical information and modeling (27.07.2020)
Published in Journal of chemical information and modeling (27.07.2020)
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Journal Article