„cheminformatics“

Suchergebnisse

1.000+ Treffer

• The current landscape of author guidelines in chemistry through the lens of research data sharing
  Parks, Nicole ; Fischer, Tillmann G. ; Blankenburg, Claudia ; Scalfani, Vincent F. ; McEwen, Leah R. ; Herres-Pawlis, Sonja ; Neumann, Steffen
• PROTEOMAS: a workflow enabling harmonized proteomic meta-analysis and proteomic signature mapping
  Bahl, Aileen ; Ibrahim, Celine ; Plate, Kristina ; Haase, Andrea ; Dengjel, Jörn ; Nymark, Penny ; Dumit, Verónica I.
• Scaffold Hopping by “Fuzzy” Pharmacophores and its Application to RNA Targets
  Tanrikulu, Yusuf ; Nietert, Manuel ; Scheffer, Ute ; Proschak, Ewgenij ; Grabowski, Kristina ; Schneider, Petra ; Weidlich, Markus ; Karas, Michael ; Göbel, Michael ; Schneider, Gisbert
• Cover Picture: Turning Spiroketals Inside Out: A Rearrangement Triggered by an Enol Ether Epoxidation (ChemistryOpen 5/2015)
  Lorenc, Chris ; Saurí, Josep ; Moser, Arvin ; Buevich, Alexei V. ; Williams, Antony J. ; Williamson, R. Thomas ; Martin, Gary E. ; Peczuh, Mark W.
• Cover Picture: ChemPlot, a Python Library for Chemical Space Visualization (Chem. Methods 7/2022)
  Cihan Sorkun, Murat ; Mullaj, Dajt ; Koelman, J. M. Vianney A. ; Er, Süleyman
• Classification of substances by health hazard using deep neural networks and molecular electron densities
  Singh, Satnam ; Zeh, Gina ; Freiherr, Jessica ; Bauer, Thilo ; Türkmen, Isik ; Grasskamp, Andreas Till
• SmiLib v2.0: A Java‐Based Tool for Rapid Combinatorial Library Enumeration
  Schüller, Andreas ; Hähnke, Volker ; Schneider, Gisbert
• Chemical Space Travel
  van Deursen, Ruud ; Reymond, Jean‐Louis
• Scaffold‐Hopping Cascade Yields Potent Inhibitors of 5‐Lipoxygenase
  Hofmann, Bettina ; Franke, Lutz ; Proschak, Ewgenij ; Tanrikulu, Yusuf ; Schneider, Petra ; Steinhilber, Dieter ; Schneider, Gisbert
• Asymmetry of Chemical Similarity †
  Chen, Xin ; Brown, Frank K.
• Scaffold Diversity Analysis of Compound Data Sets Using an Entropy‐Based Measure
  Medina‐Franco, Jose L. ; Martínez‐Mayorga, Karina ; Bender, Andreas ; Scior, Thomas
• A Scaffold‐Tree‐Merging Strategy for Prospective Bioactivity Annotation of γ‐Pyrones †
  Wetzel, Stefan ; Wilk, Wolfram ; Chammaa, Samy ; Sperl, Bianca ; Roth, Anke G. ; Yektaoglu, Aybike ; Renner, Steffen ; Berg, Thorsten ; Arenz, Christoph ; Giannis, Athanassios ; Oprea, Tudor I. ; Rauh, Daniel ; Kaiser, Markus ; Waldmann, Herbert
• KNIME Workflow to Assess PAINS Filters in SMARTS Format. Comparison of RDKit and Indigo Cheminformatics Libraries
  Saubern, Simon ; Guha, Rajarshi ; Baell, Jonathan B.
• A Crowd‐Based Process and Tool for HTS Hit Triage
  Peng, Zhengwei ; Gillespie, Paul ; Weisel, Martin ; So, Sung‐Sau ; So, W. Venus ; Kondru, Rama ; Narayanan, Arjun ; Hermann, Johannes C.
• Cycle-configuration descriptors: a novel graph-theoretic approach to enhancing molecular inference
  Song, Bowen ; Zhu, Jianshen ; Azam, Naveed Ahmed ; Haraguchi, Kazuya ; Zhao, Liang ; Akutsu, Tatsuya
• DrugDiff: small molecule diffusion model with flexible guidance towards molecular properties
  Oestreich, Marie ; Merdivan, Erinc ; Lee, Michael ; Schultze, Joachim L. ; Piraud, Marie ; Becker, Matthias
• Practical guidelines for the use of gradient boosting for molecular property prediction
  Boldini, Davide ; Grisoni, Francesca ; Kuhn, Daniel ; Friedrich, Lukas ; Sieber, Stephan Axel
• Turning Spiroketals Inside Out: A Rearrangement Triggered by an Enol Ether Epoxidation
  Lorenc, Chris ; Saurí, Josep ; Moser, Arvin ; Buevich, Alexei V. ; Williams, Antony J. ; Williamson, R. Thomas ; Martin, Gary E. ; Peczuh, Mark W.
• Deorphaning the Macromolecular Targets of the Natural Anticancer Compound Doliculide
  Schneider, Gisbert ; Reker, Daniel ; Chen, Tao ; Hauenstein, Kurt ; Schneider, Petra ; Altmann, Karl‐Heinz
• Scoring of de novo Designed Chemical Entities by Macromolecular Target Prediction
  Button, Alexander L. ; Hiss, Jan A. ; Schneider, Petra ; Schneider, Gisbert