Thierry Langer

Research interests

Publications

• A compact review of molecular property prediction with graph neural networks

  Drug Discovery Today Technologies · 2020 · https://doi.org/10.1016/j.ddtec.2020.11.009

• Recognizing Pitfalls in Virtual Screening: A Critical Review

  Journal of Chemical Information and Modeling · 2012 · https://doi.org/10.1021/ci200528d

• Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection—What can we learn from earlier mistakes?

  Journal of Computer-Aided Molecular Design · 2008 · https://doi.org/10.1007/s10822-007-9163-6

• Molecule-pharmacophore superpositioning and pattern matching in computational drug design

  Drug Discovery Today · 2007 · 10.1016/j.drudis.2007.09.007

• Virtual screening for the discovery of bioactive natural products

  Birkhäuser Basel eBooks · 2007 · 10.1007/978-3-7643-8117-2_6

• Efficient overlay of small organic molecules using 3D pharmacophores

  Journal of Computer-Aided Molecular Design · 2006 · 10.1007/s10822-006-9078-7

• Comparative Performance Assessment of the Conformational Model Generators Omega and Catalyst: A Large-Scale Survey on the Retrieval of Protein-Bound Ligand Conformations

  Journal of Chemical Information and Modeling · 2006 · 10.1021/ci060084g

• Recent Advances in Docking and Scoring

  Current Computer - Aided Drug Design · 2005 · 10.2174/1573409052952314

• Why Drugs Fail - A Study on Side Effects in New Chemical Entities

  Current Pharmaceutical Design · 2005 · https://doi.org/10.2174/138161205774414510

• Acetylcholinesterase Inhibitory Activity of Scopolin and Scopoletin Discovered by Virtual Screening of Natural Products

  Journal of Medicinal Chemistry · 2004 · 10.1021/jm049655r

• LigandScout: 3-D Pharmacophores Derived from Protein-Bound Ligands and Their Use as Virtual Screening Filters

  Journal of Chemical Information and Modeling · 2004 · https://doi.org/10.1021/ci049885e

Current projects

No projects listed.