Search Results - "Schneider, Nadine"

GHOST: Adjusting the Decision Threshold to Handle Imbalanced Data in Machine Learning by Esposito, Carmen, Landrum, Gregory A, Schneider, Nadine, Stiefl, Nikolaus, Riniker, Sereina

“…Machine learning classifiers trained on class imbalanced data are prone to overpredict the majority class. This leads to a larger misclassification rate for…”
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Big Data from Pharmaceutical Patents: A Computational Analysis of Medicinal Chemists’ Bread and Butter by Schneider, Nadine, Lowe, Daniel M, Sayle, Roger A, Tarselli, Michael A, Landrum, Gregory A

“…Multiple recent studies have focused on unraveling the content of the medicinal chemist’s toolbox. Here, we present an investigation of chemical reactions and…”
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What’s What: The (Nearly) Definitive Guide to Reaction Role Assignment by Schneider, Nadine, Stiefl, Nikolaus, Landrum, Gregory A

“…When analyzing chemical reactions it is essential to know which molecules are actively involved in the reaction and which educts will form the product…”
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Development of a Novel Fingerprint for Chemical Reactions and Its Application to Large-Scale Reaction Classification and Similarity by Schneider, Nadine, Lowe, Daniel M, Sayle, Roger A, Landrum, Gregory A

“…Fingerprint methods applied to molecules have proven to be useful for similarity determination and as inputs to machine-learning models. Here, we present the…”
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Lymphocyte predominant cells detect Moraxella catarrhalis-derived antigens in nodular lymphocyte-predominant Hodgkin lymphoma by Thurner, Lorenz, Hartmann, Sylvia, Fadle, Natalie, Regitz, Evi, Kemele, Maria, Kim, Yoo-Jin, Bohle, Rainer Maria, Nimmesgern, Anna, von Müller, Lutz, Kempf, Volkhard A. J., Weniger, Marc A., Neumann, Frank, Schneider, Nadine, Vornanen, Martine, Sundström, Christer, de Leval, Laurence, Engert, Andreas, Eichenauer, Dennis A., Küppers, Ralf, Preuss, Klaus-Dieter, Hansmann, Martin-Leo, Pfreundschuh, Michael

“…Nodular lymphocyte-predominant Hodgkin lymphoma (NLPHL) is a rare lymphoma of B-cell origin with frequent expression of functional B-cell receptors (BCRs)…”
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SIMPD: an algorithm for generating simulated time splits for validating machine learning approaches by Landrum, Gregory A., Beckers, Maximilian, Lanini, Jessica, Schneider, Nadine, Stiefl, Nikolaus, Riniker, Sereina

“…Time-split cross-validation is broadly recognized as the gold standard for validating predictive models intended for use in medicinal chemistry projects…”
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Machine learning for small molecule drug discovery in academia and industry by Volkamer, Andrea, Riniker, Sereina, Nittinger, Eva, Lanini, Jessica, Grisoni, Francesca, Evertsson, Emma, Rodríguez-Pérez, Raquel, Schneider, Nadine

“…[Display omitted] Academic and pharmaceutical industry research are both key for progresses in the field of molecular machine learning. Despite common open…”
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Identification of New Citrulline‐Specific Autoantibodies, Which Bind to Human Arthritic Cartilage, by Mass Spectrometric Analysis of Citrullinated Type II Collagen by Haag, Sabrina, Schneider, Nadine, Mason, Daniel E., Tuncel, Jonatan, Andersson, Ida E., Peters, Eric C., Burkhardt, Harald, Holmdahl, Rikard

“…Objective To investigate type II collagen (CII) as a joint‐specific target of the anti–citrullinated protein antibody (ACPA) response in rheumatoid arthritis…”
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Cell adhesion-induced transient interaction of ADAM15 with poly(A) binding protein at the cell membrane colocalizes with mRNA translation by Böhm, Beate B, Fehrl, Yuliya, Janczi, Tomasz, Schneider, Nadine, Burkhardt, Harald

“…The regulation of temporo-spatial compartmentalization of protein synthesis is of crucial importance for a variety of physiologic cellular functions. Here, we…”
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Enhancing In Vitro Bioactivity of Melt-Derived 45S5 Bioglass® by Comminution in a Stirred Media Mill by Romeis, Stefan, Hoppe, Alexander, Eisermann, Claudia, Schneider, Nadine, Boccaccini, Aldo R., Schmidt, Jochen, Peukert, Wolfgang

“…45S5 Bioglass® (45S5 BG) is a frequently applied Type A bioactive material, capable of forming an inherent bond to bone and soft tissue. Currently, applied…”
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Reducing the Concepts of Data Science and Machine Learning to Tools for the Bench Chemist by Richard A. Lewis, Peter Ertl, Nadine Schneider, Nikolaus Stiefl

“…Machine Learning and Data Science have enjoyed a renaissance due to the availability of increased computational power and larger data sets. Many questions can…”
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Clinical outcomes following intra-articular injection of autologous adipose-derived mesenchymal stem cells for the treatment of osteoarthritis in dogs characterized by weight-bearing asymmetry by Sanghani-Kerai, Anita, Black, Cameron, Cheng, Shuliang Oliver, Collins, Laura, Schneider, Nadine, Blunn, G., Watson, Fraje, Fitzpatrick, Noel

“…Aims This study investigates the effects of intra-articular injection of adipose-derived mesenchymal stem cells (AdMSCs) and platelet-rich plasma (PRP) on…”
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Analysis of lysozyme in cheese by immunocapture mass spectrometry by Schneider, Nadine, Becker, Cord-Michael, Pischetsrieder, Monika

“…The enzyme lysozyme is used as a preservative to prevent late blowing of ripened cheese, caused by Clostridium tyrobutyricum. Since the enzyme is extracted…”
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Anti-citrullinated protein antibodies cause arthritis by cross-reactivity to joint cartilage by Ge, Changrong, Tong, Dongmei, Liang, Bibo, Lönnblom, Erik, Schneider, Nadine, Hagert, Cecilia, Viljanen, Johan, Ayoglu, Burcu, Stawikowska, Roma, Nilsson, Peter, Fields, Gregg B, Skogh, Thomas, Kastbom, Alf, Kihlberg, Jan, Burkhardt, Harald, Dobritzsch, Doreen, Holmdahl, Rikard

“…Today, it is known that autoimmune diseases start a long time before clinical symptoms appear. Anti-citrullinated protein antibodies (ACPAs) appear many years…”
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Anti-citrullinated protein antibodies cause arthritis by cross-reactivity to joint cartilage by Ge, Changrong, Tong, Dongmei, Liang, Bibo, Lönnblom, Erik, Schneider, Nadine, Hagert, Cecilia, Viljanen, Johan, Ayoglu, Burcu, Stawikowska, Roma, Nilsson, Peter, Fields, Gregg B., Skogh, Thomas, Kastbom, Alf, Kihlberg, Jan, Burkhardt, Harald, Dobritzsch, Doreen, Holmdahl, Rikard

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Supplier connectivity: a study on how to gain supplier acceptance for the integration of digital supply chain systems by Kalesh, Shikha, Kiratli-Schneider, Nadine, Schiele, Holger

“…Purpose This paper aims to explore factors influencing suppliers' acceptance, integration challenges, expected benefits and support from customers when…”
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A consistent description of HYdrogen bond and DEhydration energies in protein–ligand complexes: methods behind the HYDE scoring function by Schneider, Nadine, Lange, Gudrun, Hindle, Sally, Klein, Robert, Rarey, Matthias

“…The estimation of free energy of binding is a key problem in structure-based design. We developed the scoring function HYDE based on a consistent description…”
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Artificial intelligence in chemistry and drug design by Brown, Nathan, Ertl, Peter, Lewis, Richard, Luksch, Torsten, Reker, Daniel, Schneider, Nadine

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Presentation of an innovative interdisciplinary and cross-sector therapeutic concept for pain patients as part of a regional selective contract by Kayser, Hubertus, Schneider, Nadine, Schmiemann, Guido

“…A graded therapeutic concept for the treatment of chronic pain patients in Germany is only available to a limited extent. Following the onset of coronavirus…”
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UNIQUE: A Framework for Uncertainty Quantification Benchmarking by Lanini, Jessica, Huynh, Minh Tam Davide, Scebba, Gaetano, Schneider, Nadine, Rodríguez-Pérez, Raquel

“…Machine learning (ML) models have become key in decision-making for many disciplines, including drug discovery and medicinal chemistry. ML models are generally…”
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