QPHAR: quantitative pharmacophore activity relationship: method and validation
Kohlbacher, Stefan M., Langer, Thierry, Seidel, Thomas
Published in Journal of cheminformatics (09.08.2021)
Published in Journal of cheminformatics (09.08.2021)
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Journal Article
Recognizing Pitfalls in Virtual Screening: A Critical Review
Scior, Thomas, Bender, Andreas, Tresadern, Gary, Medina-Franco, José L, Martínez-Mayorga, Karina, Langer, Thierry, Cuanalo-Contreras, Karina, Agrafiotis, Dimitris K
Published in Journal of chemical information and modeling (23.04.2012)
Published in Journal of chemical information and modeling (23.04.2012)
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Journal Article
Greedy 3-Point Search (G3PS)-A Novel Algorithm for Pharmacophore Alignment
Permann, Christian, Seidel, Thomas, Langer, Thierry
Published in Molecules (Basel, Switzerland) (27.11.2021)
Published in Molecules (Basel, Switzerland) (27.11.2021)
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Journal Article
Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection—What can we learn from earlier mistakes?
Kirchmair, Johannes, Markt, Patrick, Distinto, Simona, Wolber, Gerhard, Langer, Thierry
Published in Journal of computer-aided molecular design (01.03.2008)
Published in Journal of computer-aided molecular design (01.03.2008)
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Journal Article
Support Vector Machine as a Supervised Learning for the Prioritization of Novel Potential SARS-CoV-2 Main Protease Inhibitors
Mekni, Nedra, Coronnello, Claudia, Langer, Thierry, Rosa, Maria De, Perricone, Ugo
Published in International journal of molecular sciences (19.07.2021)
Published in International journal of molecular sciences (19.07.2021)
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Journal Article
Improving Small Molecule pKa Prediction Using Transfer Learning With Graph Neural Networks
Mayr, Fritz, Wieder, Marcus, Wieder, Oliver, Langer, Thierry
Published in Frontiers in chemistry (26.05.2022)
Published in Frontiers in chemistry (26.05.2022)
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Journal Article
Recent advancements on the use of 2-methyltetrahydrofuran in organometallic chemistry
Monticelli, Serena, Castoldi, Laura, Murgia, Irene, Senatore, Raffaele, Mazzeo, Eugenia, Wackerlig, Judith, Urban, Ernst, Langer, Thierry, Pace, Vittorio
Published in Monatshefte für Chemie (01.01.2017)
Published in Monatshefte für Chemie (01.01.2017)
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Journal Article
Improved Lipophilicity and Aqueous Solubility Prediction with Composite Graph Neural Networks
Wieder, Oliver, Kuenemann, Mélaine, Wieder, Marcus, Seidel, Thomas, Meyer, Christophe, Bryant, Sharon D, Langer, Thierry
Published in Molecules (Basel, Switzerland) (13.10.2021)
Published in Molecules (Basel, Switzerland) (13.10.2021)
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Journal Article
A Robust, Eco-Friendly Access to Secondary Thioamides through the Addition of Organolithium Reagents to Isothiocyanates in Cyclopentyl Methyl Ether (CPME)
Pace, Vittorio, Castoldi, Laura, Monticelli, Serena, Safranek, Sandra, Roller, Alexander, Langer, Thierry, Holzer, Wolfgang
Published in Chemistry : a European journal (21.12.2015)
Published in Chemistry : a European journal (21.12.2015)
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Journal Article
Common Hits Approach: Combining Pharmacophore Modeling and Molecular Dynamics Simulations
Wieder, Marcus, Garon, Arthur, Perricone, Ugo, Boresch, Stefan, Seidel, Thomas, Almerico, Anna Maria, Langer, Thierry
Published in Journal of chemical information and modeling (27.02.2017)
Published in Journal of chemical information and modeling (27.02.2017)
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Journal Article
Sustainable Asymmetric Organolithium Chemistry: Enantio‐ and Chemoselective Acylations through Recycling of Solvent, Sparteine, and Weinreb “Amine”
Monticelli, Serena, Holzer, Wolfgang, Langer, Thierry, Roller, Alexander, Olofsson, Berit, Pace, Vittorio
Published in ChemSusChem (21.03.2019)
Published in ChemSusChem (21.03.2019)
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Journal Article
Identification of repurposing therapeutics toward SARS-CoV-2 main protease by virtual screening
Sanachai, Kamonpan, Somboon, Tuanjai, Wilasluck, Patcharin, Deetanya, Peerapon, Wolschann, Peter, Langer, Thierry, Lee, Vannajan Sanghiran, Wangkanont, Kittikhun, Rungrotmongkol, Thanyada, Hannongbua, Supot
Published in PloS one (30.06.2022)
Published in PloS one (30.06.2022)
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Journal Article
Efficient overlay of small organic molecules using 3D pharmacophores
Wolber, Gerhard, Dornhofer, Alois A, Langer, Thierry
Published in Journal of computer-aided molecular design (01.12.2006)
Published in Journal of computer-aided molecular design (01.12.2006)
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Journal Article
Pharmacokinetics of Novel Dopamine Transporter Inhibitor CE-123 and Modafinil with a Focus on Central Nervous System Distribution
Spreitzer, Iva, Keife, Josefin, Strasser, Tobias, Kalaba, Predrag, Lubec, Jana, Neuhaus, Winfried, Lubec, Gert, Langer, Thierry, Wackerlig, Judith, Loryan, Irena
Published in International journal of molecular sciences (01.12.2023)
Published in International journal of molecular sciences (01.12.2023)
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Journal Article
Discovery of Potent Inhibitors for the Large Neutral Amino Acid Transporter 1 (LAT1) by Structure-Based Methods
Singh, Natesh, Scalise, Mariafrancesca, Galluccio, Michele, Wieder, Marcus, Seidel, Thomas, Langer, Thierry, Indiveri, Cesare, Ecker, Gerhard F
Published in International journal of molecular sciences (21.12.2018)
Published in International journal of molecular sciences (21.12.2018)
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Journal Article
Applications of the Novel Quantitative Pharmacophore Activity Relationship Method QPhAR in Virtual Screening and Lead-Optimisation
Kohlbacher, Stefan Michael, Schmid, Matthias, Seidel, Thomas, Langer, Thierry
Published in Pharmaceuticals (Basel, Switzerland) (01.09.2022)
Published in Pharmaceuticals (Basel, Switzerland) (01.09.2022)
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Journal Article