Search Results - "Langer, Thierry"

Pharmacophores in Drug Research by Langer, Thierry

“…The pharmacophore concept in modern drug research is highlighted and the most important use examples and success stories are reviewed. These include papers…”
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Antivirals against the Chikungunya Virus by Battisti, Verena, Urban, Ernst, Langer, Thierry

“…Chikungunya virus (CHIKV) is a mosquito-transmitted alphavirus that has re-emerged in recent decades, causing large-scale epidemics in many parts of the world…”
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QPHAR: quantitative pharmacophore activity relationship: method and validation by Kohlbacher, Stefan M., Langer, Thierry, Seidel, Thomas

“…QSAR methods are widely applied in the drug discovery process, both in the hit‐to‐lead and lead optimization phase, as well as in the drug-approval process…”
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Greedy 3-Point Search (G3PS)-A Novel Algorithm for Pharmacophore Alignment by Permann, Christian, Seidel, Thomas, Langer, Thierry

“…Chemical features of small molecules can be abstracted to 3D pharmacophore models, which are easy to generate, interpret, and adapt by medicinal chemists…”
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Recognizing Pitfalls in Virtual Screening: A Critical Review by Scior, Thomas, Bender, Andreas, Tresadern, Gary, Medina-Franco, José L, Martínez-Mayorga, Karina, Langer, Thierry, Cuanalo-Contreras, Karina, Agrafiotis, Dimitris K

“…The aim of virtual screening (VS) is to identify bioactive compounds through computational means, by employing knowledge about the protein target…”
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Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection—What can we learn from earlier mistakes? by Kirchmair, Johannes, Markt, Patrick, Distinto, Simona, Wolber, Gerhard, Langer, Thierry

“…Within the last few years a considerable amount of evaluative studies has been published that investigate the performance of 3D virtual screening approaches…”
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Support Vector Machine as a Supervised Learning for the Prioritization of Novel Potential SARS-CoV-2 Main Protease Inhibitors by Mekni, Nedra, Coronnello, Claudia, Langer, Thierry, Rosa, Maria De, Perricone, Ugo

“…In the last year, the COVID-19 pandemic has highly affected the lifestyle of the world population, encouraging the scientific community towards a great effort…”
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Improving Small Molecule pKa Prediction Using Transfer Learning With Graph Neural Networks by Mayr, Fritz, Wieder, Marcus, Wieder, Oliver, Langer, Thierry

“…Enumerating protonation states and calculating microstate pK a values of small molecules is an important yet challenging task for lead optimization and…”
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Conformational Sampling of Small Molecules With iCon: Performance Assessment in Comparison With OMEGA by Poli, Giulio, Seidel, Thomas, Langer, Thierry

“…Herein we present the algorithm and performance assessment of our newly developed conformer generator iCon that was implemented in LigandScout 4.0. Two data…”
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Recent advancements on the use of 2-methyltetrahydrofuran in organometallic chemistry by Monticelli, Serena, Castoldi, Laura, Murgia, Irene, Senatore, Raffaele, Mazzeo, Eugenia, Wackerlig, Judith, Urban, Ernst, Langer, Thierry, Pace, Vittorio

“…Since the introduction of 2-methyltetrahydrofuran as an useful alternative to the classical tetrahydrofuran, there has been a continuous interest in the…”
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Improved Lipophilicity and Aqueous Solubility Prediction with Composite Graph Neural Networks by Wieder, Oliver, Kuenemann, Mélaine, Wieder, Marcus, Seidel, Thomas, Meyer, Christophe, Bryant, Sharon D, Langer, Thierry

“…The accurate prediction of molecular properties, such as lipophilicity and aqueous solubility, are of great importance and pose challenges in several stages of…”
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A Robust, Eco-Friendly Access to Secondary Thioamides through the Addition of Organolithium Reagents to Isothiocyanates in Cyclopentyl Methyl Ether (CPME) by Pace, Vittorio, Castoldi, Laura, Monticelli, Serena, Safranek, Sandra, Roller, Alexander, Langer, Thierry, Holzer, Wolfgang

“…The nucleophilic addition of widely available and variously functionalized organolithium reagents to isothiocyanates represents a straightforward,…”
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Sustainable Asymmetric Organolithium Chemistry: Enantio‐ and Chemoselective Acylations through Recycling of Solvent, Sparteine, and Weinreb “Amine” by Monticelli, Serena, Holzer, Wolfgang, Langer, Thierry, Roller, Alexander, Olofsson, Berit, Pace, Vittorio

“…The well‐established Hoppe–Beak chemistry, which involves enantioselective generation of organolithium compounds in the presence of (−)‐sparteine, was…”
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Common Hits Approach: Combining Pharmacophore Modeling and Molecular Dynamics Simulations by Wieder, Marcus, Garon, Arthur, Perricone, Ugo, Boresch, Stefan, Seidel, Thomas, Almerico, Anna Maria, Langer, Thierry

“…We present a new approach that incorporates flexibility based on extensive MD simulations of protein–ligand complexes into structure-based pharmacophore…”
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Identification of repurposing therapeutics toward SARS-CoV-2 main protease by virtual screening by Sanachai, Kamonpan, Somboon, Tuanjai, Wilasluck, Patcharin, Deetanya, Peerapon, Wolschann, Peter, Langer, Thierry, Lee, Vannajan Sanghiran, Wangkanont, Kittikhun, Rungrotmongkol, Thanyada, Hannongbua, Supot

“…SARS-CoV-2 causes the current global pandemic coronavirus disease 2019. Widely-available effective drugs could be a critical factor in halting the pandemic…”
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Efficient overlay of small organic molecules using 3D pharmacophores by Wolber, Gerhard, Dornhofer, Alois A, Langer, Thierry

“…Aligning and overlaying two or more bio-active molecules is one of the key tasks in computational drug discovery and bio-activity prediction. Especially…”
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Pharmacokinetics of Novel Dopamine Transporter Inhibitor CE-123 and Modafinil with a Focus on Central Nervous System Distribution by Spreitzer, Iva, Keife, Josefin, Strasser, Tobias, Kalaba, Predrag, Lubec, Jana, Neuhaus, Winfried, Lubec, Gert, Langer, Thierry, Wackerlig, Judith, Loryan, Irena

“…-CE-123, a novel dopamine transporter inhibitor, has emerged as a potential candidate for cognitive enhancement. The objective of this study was to compare the…”
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Discovery of Potent Inhibitors for the Large Neutral Amino Acid Transporter 1 (LAT1) by Structure-Based Methods by Singh, Natesh, Scalise, Mariafrancesca, Galluccio, Michele, Wieder, Marcus, Seidel, Thomas, Langer, Thierry, Indiveri, Cesare, Ecker, Gerhard F

“…The large neutral amino acid transporter 1 (LAT1) is a promising anticancer target that is required for the cellular uptake of essential amino acids that serve…”
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Applications of the Novel Quantitative Pharmacophore Activity Relationship Method QPhAR in Virtual Screening and Lead-Optimisation by Kohlbacher, Stefan Michael, Schmid, Matthias, Seidel, Thomas, Langer, Thierry

“…Pharmacophores are an established concept for the modelling of ligand–receptor interactions based on the abstract representations of stereoelectronic molecular…”
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Comparative Performance Assessment of the Conformational Model Generators Omega and Catalyst:  A Large-Scale Survey on the Retrieval of Protein-Bound Ligand Conformations by Kirchmair, Johannes, Wolber, Gerhard, Laggner, Christian, Langer, Thierry

“…In continuation of our studies to evaluate the ability of various conformer generators to produce bioactive conformations, we present the extension of our work…”
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